N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine

C18H28N2 — CID 174749736

IUPACN-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine
SMILESC=C(C)c1ccc(N(CC)C2CCCN(C)CC2)cc1
InChIInChI=1S/C18H28N2/c1-5-20(17-7-6-13-19(4)14-12-17)18-10-8-16(9-11-18)15(2)3/h8-11,17H,2,5-7,12-14H2,1,3-4H3
InChIKeyCNJCXZUJGCCETD-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.03
Rot. Bonds4

About N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine

N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine (PubChem CID 174749736) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine.

Molecular Properties

Compound NameN-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine
PubChem CID174749736
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC NameN-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine
SMILESC=C(C)c1ccc(N(CC)C2CCCN(C)CC2)cc1
InChIInChI=1S/C18H28N2/c1-5-20(17-7-6-13-19(4)14-12-17)18-10-8-16(9-11-18)15(2)3/h8-11,17H,2,5-7,12-14H2,1,3-4H3
InChIKeyCNJCXZUJGCCETD-UHFFFAOYSA-N
XLogP4.03
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

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Related Compounds

N-cyclohexyl-N-ethyl-4-fluoroaniline
CID 57205530
N,1-diethyl-N-(4-methylphenyl)piperidin-4-amine;ethane
CID 143528661
N-cyclohexyl-N-ethyl-4-(trifluoromethyl)aniline
CID 10778520
1-methyl-3-(4-prop-1-en-2-ylphenyl)azepane
CID 66742003
1-methyl-4-[(4-prop-1-en-2-ylphenyl)methyl]piperazine
CID 145147201
2-amino-4-[cyclopentyl(ethyl)amino]benzoic acid
CID 113419729
N-cyclohexyl-N-ethyl-3-methylaniline
CID 21396772
4-[methyl-[(1-methylpiperidin-4-yl)methyl]amino]benzenecarboximidamide
CID 63236757
N-(1-methylazepan-4-yl)benzohydrazide
CID 71608487
N-cyclohexyl-N-ethyl-4-[1-(ethylamino)ethyl]aniline
CID 43284232
N-ethyl-N-phenylazepan-4-amine
CID 112690283
4-N-cyclopentyl-4-N-ethyl-2-methylbenzene-1,4-diamine
CID 43540845

Frequently Asked Questions

What is the IUPAC name of N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine?
The IUPAC name of N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine (CID 174749736) is N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine.
What is the SMILES notation for N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine?
The canonical SMILES for N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine is C=C(C)c1ccc(N(CC)C2CCCN(C)CC2)cc1.
What is the InChIKey of N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine?
The InChIKey is CNJCXZUJGCCETD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c1-5-20(17-7-6-13-19(4)14-12-17)18-10-8-16(9-11-18)15(2)3/h8-11,17H,2,5-7,12-14H2,1,3-4H3.
What are the key properties of N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine?
N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine has a molecular weight of 272.44 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-1-methyl-N-(4-prop-1-en-2-ylphenyl)azepan-4-amine is sourced from PubChem (CID 174749736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).