4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline

C40H54N4O — CID 18998049

IUPAC4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline
SMILESCCCc1cc(N(C)C)ccc1C(OC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1CCC)c1ccc(N(C)C)cc1
InChIInChI=1S/C40H54N4O/c1-11-13-31-27-35(43(7)8)23-25-37(31)39(29-15-19-33(20-16-29)41(3)4)45-40(30-17-21-34(22-18-30)42(5)6)38-26-24-36(44(9)10)28-32(38)14-12-2/h15-28,39-40H,11-14H2,1-10H3
InChIKeyJZHWJILRACYQNH-UHFFFAOYSA-N
MW606.90 g/mol
LogP8.75
Rot. Bonds14

About 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline

4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline (PubChem CID 18998049) has the molecular formula C40H54N4O and a molecular weight of 606.90 g/mol. Its IUPAC name is 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline.

Molecular Properties

Compound Name4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline
PubChem CID18998049
Molecular FormulaC40H54N4O
Molecular Weight606.90 g/mol
Exact Mass606.43
IUPAC Name4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline
SMILESCCCc1cc(N(C)C)ccc1C(OC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1CCC)c1ccc(N(C)C)cc1
InChIInChI=1S/C40H54N4O/c1-11-13-31-27-35(43(7)8)23-25-37(31)39(29-15-19-33(20-16-29)41(3)4)45-40(30-17-21-34(22-18-30)42(5)6)38-26-24-36(44(9)10)28-32(38)14-12-2/h15-28,39-40H,11-14H2,1-10H3
InChIKeyJZHWJILRACYQNH-UHFFFAOYSA-N
XLogP8.75
TPSA22.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.90
LogP ≤ 58.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_F(14)', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(dimethylamino)phenyl]-methoxymethyl]-N,N-dimethyl-3-propylaniline
CID 18998131
4-[[[4-(diethylamino)-2-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-3-methylaniline
CID 18998141
4-[[[4-(dimethylamino)phenyl]-phenylmethoxy]-phenylmethyl]-N,N-dimethylaniline
CID 102127317
N,N-dibutyl-4-[[4-(dimethylamino)phenyl]-methoxymethyl]-3-methylaniline
CID 18998076
4-[[[4-(diethylamino)-3-methylphenyl]-[4-(dimethylamino)phenyl]methoxy]-[4-(dimethylamino)phenyl]methyl]-N,N-diethyl-2-methylaniline
CID 67688961
4-[[4-(dimethylamino)phenyl]-[(4-propylphenyl)methoxy]methyl]-3-ethoxy-N,N-diethylaniline
CID 18998123
4-[[[4-(diethylamino)-2-ethoxyphenyl]-[4-(diethylamino)phenyl]methoxy]-[4-(diethylamino)phenyl]methyl]-3-ethoxy-N,N-diethylaniline
CID 18998185
N,N-dimethyl-4-pentan-2-yloxyaniline
CID 143580659
4-[[4-(dibutylamino)phenyl]-[4-(dimethylamino)phenyl]methyl]-N,N-dimethylaniline
CID 15131768
4-[[4-(dipropylamino)phenyl]-propan-2-yloxymethyl]-N,N-dipropylaniline
CID 139775175
4-[bis[4-(diethylamino)phenyl]methyl]-3-methoxy-N,N-dimethylaniline
CID 139618070
2-[[4-(dimethylamino)phenyl]-[2-(ethylamino)-5-methylphenyl]methyl]-N-ethyl-4-methylaniline
CID 69277634

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline?
The IUPAC name of 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline (CID 18998049) is 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline.
What is the SMILES notation for 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline?
The canonical SMILES for 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline is CCCc1cc(N(C)C)ccc1C(OC(c1ccc(N(C)C)cc1)c1ccc(N(C)C)cc1CCC)c1ccc(N(C)C)cc1.
What is the InChIKey of 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline?
The InChIKey is JZHWJILRACYQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H54N4O/c1-11-13-31-27-35(43(7)8)23-25-37(31)39(29-15-19-33(20-16-29)41(3)4)45-40(30-17-21-34(22-18-30)42(5)6)38-26-24-36(44(9)10)28-32(38)14-12-2/h15-28,39-40H,11-14H2,1-10H3.
What are the key properties of 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline?
4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline has a molecular weight of 606.90 g/mol, XLogP of 8.75, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(dimethylamino)phenyl]-[[4-(dimethylamino)phenyl]-[4-(dimethylamino)-2-propylphenyl]methoxy]methyl]-N,N-dimethyl-3-propylaniline is sourced from PubChem (CID 18998049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).