N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine

C18H31N3O — CID 42649549

IUPACN-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine
SMILESCN(C)c1ccc(CNCCNC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C18H31N3O/c1-18(2)13-16(9-12-22-18)20-11-10-19-14-15-5-7-17(8-6-15)21(3)4/h5-8,16,19-20H,9-14H2,1-4H3
InChIKeyWPIQFWRPJWBNMR-UHFFFAOYSA-N
MW305.47 g/mol
LogP2.39
Rot. Bonds7

About N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine

N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine (PubChem CID 42649549) has the molecular formula C18H31N3O and a molecular weight of 305.47 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine
PubChem CID42649549
Molecular FormulaC18H31N3O
Molecular Weight305.47 g/mol
Exact Mass305.25
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine
SMILESCN(C)c1ccc(CNCCNC2CCOC(C)(C)C2)cc1
InChIInChI=1S/C18H31N3O/c1-18(2)13-16(9-12-22-18)20-11-10-19-14-15-5-7-17(8-6-15)21(3)4/h5-8,16,19-20H,9-14H2,1-4H3
InChIKeyWPIQFWRPJWBNMR-UHFFFAOYSA-N
XLogP2.39
TPSA36.53 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.47
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(diethylamino)phenyl]methyl]-2,2-dimethyloxan-4-amine
CID 115563782
4-[[[(3R)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-phenylpropyl]amino]methyl]-N,N-dimethylaniline
CID 7110204
N-[(4-ethylphenyl)methyl]-2,2-dimethyloxan-4-amine
CID 115563697
4-[[[(3S)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methylphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 2172874
4-[[[4-(3,4-dichlorophenyl)-3-(2,2-dimethyloxan-4-yl)butyl]amino]methyl]-N,N-dimethylaniline
CID 23568989
4-[[[(3R)-3-[(4R)-2,2-dimethyloxan-4-yl]-3-(4-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069303
4-[[[(3S)-3-[(4S)-2,2-dimethyloxan-4-yl]-3-(2-methoxyphenyl)propyl]amino]methyl]-N,N-dimethylaniline
CID 7069325
4-[[[4-(dimethylamino)phenyl]methylamino]methyl]-2,2-dimethyloxan-4-ol
CID 2902360
2,2-dimethyl-N-[(4-propoxyphenyl)methyl]oxan-4-amine
CID 115563628
N-(3-cyclopropyl-3-phenylbutyl)-2,2-dimethyloxan-4-amine
CID 42654190
4-[(2-cyclobutylethylamino)methyl]-N,N-dimethylaniline
CID 115690285
N-[2-[1-[(4-chlorophenyl)methyl]cyclopentyl]ethyl]-2,2-dimethyloxan-4-amine
CID 42653353

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine (CID 42649549) is N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine is CN(C)c1ccc(CNCCNC2CCOC(C)(C)C2)cc1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine?
The InChIKey is WPIQFWRPJWBNMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H31N3O/c1-18(2)13-16(9-12-22-18)20-11-10-19-14-15-5-7-17(8-6-15)21(3)4/h5-8,16,19-20H,9-14H2,1-4H3.
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine?
N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine has a molecular weight of 305.47 g/mol, XLogP of 2.39, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-N'-(2,2-dimethyloxan-4-yl)ethane-1,2-diamine is sourced from PubChem (CID 42649549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).