3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol

C20H29N3O — CID 21217870

IUPAC3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol
SMILESNCc1cccc(N(CCCO)CCCCc2ccc(N)cc2)c1
InChIInChI=1S/C20H29N3O/c21-16-18-6-3-7-20(15-18)23(13-4-14-24)12-2-1-5-17-8-10-19(22)11-9-17/h3,6-11,15,24H,1-2,4-5,12-14,16,21-22H2
InChIKeyBWBOBPMXGJQPCR-UHFFFAOYSA-N
MW327.47 g/mol
LogP2.94
Rot. Bonds10

About 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol

3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol (PubChem CID 21217870) has the molecular formula C20H29N3O and a molecular weight of 327.47 g/mol. Its IUPAC name is 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol.

Molecular Properties

Compound Name3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol
PubChem CID21217870
Molecular FormulaC20H29N3O
Molecular Weight327.47 g/mol
Exact Mass327.23
IUPAC Name3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol
SMILESNCc1cccc(N(CCCO)CCCCc2ccc(N)cc2)c1
InChIInChI=1S/C20H29N3O/c21-16-18-6-3-7-20(15-18)23(13-4-14-24)12-2-1-5-17-8-10-19(22)11-9-17/h3,6-11,15,24H,1-2,4-5,12-14,16,21-22H2
InChIKeyBWBOBPMXGJQPCR-UHFFFAOYSA-N
XLogP2.94
TPSA75.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(aminomethyl)-N-(2-hydroxyethyl)anilino]ethanol
CID 102813585
3-(aminomethyl)-N-butyl-N-propylaniline
CID 143588323
2-[3-(aminomethyl)-N-(2-methoxyethyl)anilino]ethanol
CID 102814298
N'-phenyl-N'-(4-phenylbutyl)propane-1,3-diamine
CID 114333029
3-(3-amino-N-ethylanilino)propan-1-ol
CID 63229758
2-[3-(dibutylamino)phenyl]ethanol
CID 101199746
N,N-bis(5-phenylpentyl)aniline
CID 173233703
2-[4-amino-N-[4-[4-amino-N-(2-hydroxyethyl)anilino]butyl]anilino]ethanol;tetrahydrochloride
CID 70637275
2-[N-[4-(4-aminophenyl)butyl]-3-methanehydrazonoylanilino]acetamide;bis(2,2,2-trifluoroacetic acid)
CID 160907992
3-(3-aminophenyl)propan-1-ol
CID 10103334
3-(4-aminobutyl)-N,N-diethylaniline
CID 117314931
3-N-methyl-3-N-(4-phenylbutyl)benzene-1,3-diamine
CID 114333894

Frequently Asked Questions

What is the IUPAC name of 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol?
The IUPAC name of 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol (CID 21217870) is 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol.
What is the SMILES notation for 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol?
The canonical SMILES for 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol is NCc1cccc(N(CCCO)CCCCc2ccc(N)cc2)c1.
What is the InChIKey of 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol?
The InChIKey is BWBOBPMXGJQPCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29N3O/c21-16-18-6-3-7-20(15-18)23(13-4-14-24)12-2-1-5-17-8-10-19(22)11-9-17/h3,6-11,15,24H,1-2,4-5,12-14,16,21-22H2.
What are the key properties of 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol?
3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol has a molecular weight of 327.47 g/mol, XLogP of 2.94, 10 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(aminomethyl)-N-[4-(4-aminophenyl)butyl]anilino]propan-1-ol is sourced from PubChem (CID 21217870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).