3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol

C16H28N2O — CID 54994250

IUPAC3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(N(CCCO)C(C)C)cc1
InChIInChI=1S/C16H28N2O/c1-4-10-17-13-15-6-8-16(9-7-15)18(14(2)3)11-5-12-19/h6-9,14,17,19H,4-5,10-13H2,1-3H3
InChIKeyYJUUKYIKMWKDSS-UHFFFAOYSA-N
MW264.41 g/mol
LogP2.78
Rot. Bonds9

About 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol

3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol (PubChem CID 54994250) has the molecular formula C16H28N2O and a molecular weight of 264.41 g/mol. Its IUPAC name is 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol.

Molecular Properties

Compound Name3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol
PubChem CID54994250
Molecular FormulaC16H28N2O
Molecular Weight264.41 g/mol
Exact Mass264.22
IUPAC Name3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol
SMILESCCCNCc1ccc(N(CCCO)C(C)C)cc1
InChIInChI=1S/C16H28N2O/c1-4-10-17-13-15-6-8-16(9-7-15)18(14(2)3)11-5-12-19/h6-9,14,17,19H,4-5,10-13H2,1-3H3
InChIKeyYJUUKYIKMWKDSS-UHFFFAOYSA-N
XLogP2.78
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.41
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

2-[N-ethyl-4-(propylaminomethyl)anilino]ethanol
CID 54879735
2-[2-methyl-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 62123309
N-(2-methylpropyl)-N-pentan-3-yl-4-(propylaminomethyl)aniline
CID 79491395
2-[2-chloro-N-propan-2-yl-4-(propylaminomethyl)anilino]ethanol
CID 81148491
3-(4-ethylsulfonyl-N-propan-2-ylanilino)propan-1-ol
CID 61146549
3-(4-methylsulfonyl-N-propan-2-ylanilino)propan-1-ol
CID 61145734
N-methyl-N-(3-methylbutan-2-yl)-4-(propylaminomethyl)aniline
CID 43570390
[4-[[3-[methyl(propan-2-yl)amino]propylamino]methyl]phenyl]methanol
CID 106045460
N-ethyl-N-(2-methylpropyl)-4-(propylaminomethyl)aniline
CID 43281999
3-[propan-2-yl-[5-(propylamino)-3-pyridinyl]amino]propan-1-ol
CID 113423873
3-[(4-propylphenyl)methylamino]propan-1-ol
CID 94681283
N-[[4-(2-methylpropyl)phenyl]methyl]propan-1-amine
CID 63888318

Frequently Asked Questions

What is the IUPAC name of 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol?
The IUPAC name of 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol (CID 54994250) is 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol.
What is the SMILES notation for 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol?
The canonical SMILES for 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol is CCCNCc1ccc(N(CCCO)C(C)C)cc1.
What is the InChIKey of 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol?
The InChIKey is YJUUKYIKMWKDSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O/c1-4-10-17-13-15-6-8-16(9-7-15)18(14(2)3)11-5-12-19/h6-9,14,17,19H,4-5,10-13H2,1-3H3.
What are the key properties of 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol?
3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol has a molecular weight of 264.41 g/mol, XLogP of 2.78, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[N-propan-2-yl-4-(propylaminomethyl)anilino]propan-1-ol is sourced from PubChem (CID 54994250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).