N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine

C27H31ClN2O — CID 11640645

IUPACN-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine
SMILESClc1ccc(-c2ccc(CNCCCOc3cccc(CN4CCCC4)c3)cc2)cc1
InChIInChI=1S/C27H31ClN2O/c28-26-13-11-25(12-14-26)24-9-7-22(8-10-24)20-29-15-4-18-31-27-6-3-5-23(19-27)21-30-16-1-2-17-30/h3,5-14,19,29H,1-2,4,15-18,20-21H2
InChIKeyGYNDTXOAOMHTIX-UHFFFAOYSA-N
MW435.01 g/mol
LogP6.16
Rot. Bonds10

About N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine

N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine (PubChem CID 11640645) has the molecular formula C27H31ClN2O and a molecular weight of 435.01 g/mol. Its IUPAC name is N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine
PubChem CID11640645
Molecular FormulaC27H31ClN2O
Molecular Weight435.01 g/mol
Exact Mass434.21
IUPAC NameN-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine
SMILESClc1ccc(-c2ccc(CNCCCOc3cccc(CN4CCCC4)c3)cc2)cc1
InChIInChI=1S/C27H31ClN2O/c28-26-13-11-25(12-14-26)24-9-7-22(8-10-24)20-29-15-4-18-31-27-6-3-5-23(19-27)21-30-16-1-2-17-30/h3,5-14,19,29H,1-2,4,15-18,20-21H2
InChIKeyGYNDTXOAOMHTIX-UHFFFAOYSA-N
XLogP6.16
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500435.01
LogP ≤ 56.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
4-[3-[3-(piperidin-1-ylmethyl)phenoxy]propylamino]butan-2-one
CID 67876271
3-methoxy-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962726
N-[(3-propoxyphenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 60957364
N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 12952125
3-amino-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanamide
CID 86182371
N-[(4-chlorophenyl)methyl]-3-pyrrolidin-1-ylpropan-1-amine
CID 28657714
3-phenyl-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]propan-1-amine
CID 83962809
N'-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]propanediamide
CID 14792225
2-methoxy-N-[3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propyl]acetamide
CID 70559206
1-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-3-propylurea
CID 14514747
3-N-(4-chlorophenyl)sulfanyl-1-methyl-5-N-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]-1,2,4-triazole-3,5-diamine
CID 13490959

Frequently Asked Questions

What is the IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine?
The IUPAC name of N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine (CID 11640645) is N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine.
What is the SMILES notation for N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine?
The canonical SMILES for N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine is Clc1ccc(-c2ccc(CNCCCOc3cccc(CN4CCCC4)c3)cc2)cc1.
What is the InChIKey of N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine?
The InChIKey is GYNDTXOAOMHTIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O/c28-26-13-11-25(12-14-26)24-9-7-22(8-10-24)20-29-15-4-18-31-27-6-3-5-23(19-27)21-30-16-1-2-17-30/h3,5-14,19,29H,1-2,4,15-18,20-21H2.
What are the key properties of N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine?
N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine has a molecular weight of 435.01 g/mol, XLogP of 6.16, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(4-chlorophenyl)phenyl]methyl]-3-[3-(pyrrolidin-1-ylmethyl)phenoxy]propan-1-amine is sourced from PubChem (CID 11640645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).