4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene

C18H32N2 — CID 171834524

IUPAC4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene
SMILESC=CC.CCCCCN(CCC)Cc1ccc(N)cc1
InChIInChI=1S/C15H26N2.C3H6/c1-3-5-6-12-17(11-4-2)13-14-7-9-15(16)10-8-14;1-3-2/h7-10H,3-6,11-13,16H2,1-2H3;3H,1H2,2H3
InChIKeyPRCWPIJDOSAQSF-UHFFFAOYSA-N
MW276.47 g/mol
LogP4.86
Rot. Bonds8

About 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene

4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene (PubChem CID 171834524) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene.

Molecular Properties

Compound Name4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene
PubChem CID171834524
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Name4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene
SMILESC=CC.CCCCCN(CCC)Cc1ccc(N)cc1
InChIInChI=1S/C15H26N2.C3H6/c1-3-5-6-12-17(11-4-2)13-14-7-9-15(16)10-8-14;1-3-2/h7-10H,3-6,11-13,16H2,1-2H3;3H,1H2,2H3
InChIKeyPRCWPIJDOSAQSF-UHFFFAOYSA-N
XLogP4.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

4-[[hexyl(propyl)amino]methyl]aniline
CID 43383965
4-[(dibutylamino)methyl]aniline;dihydrochloride
CID 90478012
4-[[ethyl(octyl)amino]methyl]aniline
CID 43458886
4-[[decyl(ethyl)amino]methyl]aniline
CID 63532932
N-dodecyl-N-[(4-ethenylphenyl)methyl]dodecan-1-amine
CID 14420666
N-[(4-ethenylphenyl)methyl]-N-nonylnonan-1-amine
CID 14420661
N-benzyl-N-propylhexan-1-amine
CID 123983090
4-[[(3,5-dimethylphenyl)methyl-propylamino]methyl]aniline
CID 61029995
N-[(4-bromophenyl)methyl]-N-undecylundecan-1-amine
CID 6426449
4-[[(4-methoxyphenyl)methyl-propylamino]methyl]aniline
CID 43459594
N-benzyl-N-propylbutan-1-amine;ethane
CID 143530424
buta-1,3-diene;ethane;4-octylaniline
CID 143848294

Frequently Asked Questions

What is the IUPAC name of 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene?
The IUPAC name of 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene (CID 171834524) is 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene.
What is the SMILES notation for 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene?
The canonical SMILES for 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene is C=CC.CCCCCN(CCC)Cc1ccc(N)cc1.
What is the InChIKey of 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene?
The InChIKey is PRCWPIJDOSAQSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2.C3H6/c1-3-5-6-12-17(11-4-2)13-14-7-9-15(16)10-8-14;1-3-2/h7-10H,3-6,11-13,16H2,1-2H3;3H,1H2,2H3.
What are the key properties of 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene?
4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene has a molecular weight of 276.47 g/mol, XLogP of 4.86, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[pentyl(propyl)amino]methyl]aniline;prop-1-ene is sourced from PubChem (CID 171834524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).