(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine

C19H34N2 — CID 144654835

IUPAC(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine
SMILESCCC[C@@H](CCCC(C)C)N(C)C(C)C1=NC=CCC=C1
InChIInChI=1S/C19H34N2/c1-6-11-18(13-10-12-16(2)3)21(5)17(4)19-14-8-7-9-15-20-19/h8-9,14-18H,6-7,10-13H2,1-5H3/t17?,18-/m0/s1
InChIKeyAOVJDQKZCINAEX-ZVAWYAOSSA-N
MW290.50 g/mol
LogP5.22
Rot. Bonds9

About (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine

(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine (PubChem CID 144654835) has the molecular formula C19H34N2 and a molecular weight of 290.50 g/mol. Its IUPAC name is (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine.

Molecular Properties

Compound Name(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine
PubChem CID144654835
Molecular FormulaC19H34N2
Molecular Weight290.50 g/mol
Exact Mass290.27
IUPAC Name(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine
SMILESCCC[C@@H](CCCC(C)C)N(C)C(C)C1=NC=CCC=C1
InChIInChI=1S/C19H34N2/c1-6-11-18(13-10-12-16(2)3)21(5)17(4)19-14-8-7-9-15-20-19/h8-9,14-18H,6-7,10-13H2,1-5H3/t17?,18-/m0/s1
InChIKeyAOVJDQKZCINAEX-ZVAWYAOSSA-N
XLogP5.22
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500290.50
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[5-(4-ethyl-3,4-dihydro-2H-pyrrol-5-yl)hexan-2-yl]-5-propan-2-yl-2,3-dihydropyrrole
CID 90816833
1-[5-(4-methyl-3,4-dihydro-2H-pyrrol-5-yl)hexan-2-yl]-5-propan-2-yl-2,3-dihydropyrrole
CID 90979611
N,N-diethyl-4-[6-[1-(4-heptylcyclohex-2-en-1-yl)ethylimino]-3-methylcyclohex-2-en-1-yl]but-1-en-2-amine
CID 91131011
N,3,8-trimethyl-N-[7-(2-methyl-3-methylideneheptyl)iminooct-2-en-2-yl]non-7-en-1-amine
CID 123241621
3-ethyl-N,N,3,6-tetramethyl-6-(1-methyl-2,3,4,5,6,7,8,9-octahydroazecin-1-ium-10-yl)hepta-1,4-dien-1-amine
CID 123607960
(E)-N-ethyl-N-methyl-5-[[(9Z,11Z)-8-methyl-7-[(E)-prop-1-enyl]iminotetradeca-9,11-dien-6-ylidene]amino]hex-4-en-2-amine
CID 129210471
N,4-dimethyl-N-[(Z)-3-[(Z)-prop-1-enyl]iminohex-4-en-2-yl]cyclohexan-1-amine
CID 130459547
(E)-4-ethenylimino-3-ethyl-N,7-dimethyl-N-propyldec-2-en-2-amine
CID 139397148
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
CID 144654738
ethane;4-ethyl-N-methyl-N-[(Z)-3-[(Z)-prop-1-enyl]iminohex-4-en-2-yl]cyclohexan-1-amine
CID 144654743
(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine;ethane
CID 144654834
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-4-ethyl-N-methylcyclohexan-1-amine
CID 144654866

Frequently Asked Questions

What is the IUPAC name of (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine?
The IUPAC name of (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine (CID 144654835) is (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine.
What is the SMILES notation for (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine?
The canonical SMILES for (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine is CCC[C@@H](CCCC(C)C)N(C)C(C)C1=NC=CCC=C1.
What is the InChIKey of (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine?
The InChIKey is AOVJDQKZCINAEX-ZVAWYAOSSA-N. The full InChI is InChI=1S/C19H34N2/c1-6-11-18(13-10-12-16(2)3)21(5)17(4)19-14-8-7-9-15-20-19/h8-9,14-18H,6-7,10-13H2,1-5H3/t17?,18-/m0/s1.
What are the key properties of (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine?
(4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine has a molecular weight of 290.50 g/mol, XLogP of 5.22, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-N-[1-(4H-azepin-7-yl)ethyl]-N,8-dimethylnonan-4-amine is sourced from PubChem (CID 144654835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).