N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine

C17H27N — CID 169229380

IUPACN-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine
SMILESC=C(Cc1ccc(C)c(C)c1)NCCCCCC
InChIInChI=1S/C17H27N/c1-5-6-7-8-11-18-16(4)13-17-10-9-14(2)15(3)12-17/h9-10,12,18H,4-8,11,13H2,1-3H3
InChIKeyGLQQVKVSVMPMMW-UHFFFAOYSA-N
MW245.41 g/mol
LogP4.53
Rot. Bonds8

About N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine

N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine (PubChem CID 169229380) has the molecular formula C17H27N and a molecular weight of 245.41 g/mol. Its IUPAC name is N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine.

Molecular Properties

Compound NameN-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine
PubChem CID169229380
Molecular FormulaC17H27N
Molecular Weight245.41 g/mol
Exact Mass245.21
IUPAC NameN-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine
SMILESC=C(Cc1ccc(C)c(C)c1)NCCCCCC
InChIInChI=1S/C17H27N/c1-5-6-7-8-11-18-16(4)13-17-10-9-14(2)15(3)12-17/h9-10,12,18H,4-8,11,13H2,1-3H3
InChIKeyGLQQVKVSVMPMMW-UHFFFAOYSA-N
XLogP4.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.41
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine?
The IUPAC name of N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine (CID 169229380) is N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine.
What is the SMILES notation for N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine?
The canonical SMILES for N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine is C=C(Cc1ccc(C)c(C)c1)NCCCCCC.
What is the InChIKey of N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine?
The InChIKey is GLQQVKVSVMPMMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N/c1-5-6-7-8-11-18-16(4)13-17-10-9-14(2)15(3)12-17/h9-10,12,18H,4-8,11,13H2,1-3H3.
What are the key properties of N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine?
N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine has a molecular weight of 245.41 g/mol, XLogP of 4.53, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dimethylphenyl)prop-1-en-2-yl]hexan-1-amine is sourced from PubChem (CID 169229380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).