4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine

C20H34N2 — CID 144778791

IUPAC4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine
SMILESCCC1CCC(N(C)C(C)C2=NC=CC(C(C)C)C=C2)CC1
InChIInChI=1S/C20H34N2/c1-6-17-7-10-19(11-8-17)22(5)16(4)20-12-9-18(15(2)3)13-14-21-20/h9,12-19H,6-8,10-11H2,1-5H3
InChIKeyMHLQZUTVOKQGNY-UHFFFAOYSA-N
MW302.51 g/mol
LogP5.07
Rot. Bonds5

About 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine

4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine (PubChem CID 144778791) has the molecular formula C20H34N2 and a molecular weight of 302.51 g/mol. Its IUPAC name is 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine
PubChem CID144778791
Molecular FormulaC20H34N2
Molecular Weight302.51 g/mol
Exact Mass302.27
IUPAC Name4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine
SMILESCCC1CCC(N(C)C(C)C2=NC=CC(C(C)C)C=C2)CC1
InChIInChI=1S/C20H34N2/c1-6-17-7-10-19(11-8-17)22(5)16(4)20-12-9-18(15(2)3)13-14-21-20/h9,12-19H,6-8,10-11H2,1-5H3
InChIKeyMHLQZUTVOKQGNY-UHFFFAOYSA-N
XLogP5.07
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500302.51
LogP ≤ 55.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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-(1-cyclohexylethyl)-N,2,12-trimethyl-3-azabicyclo[5.5.0]dodeca-1(7),2,9-trien-12-amine
CID 91289694
N-(4H-azepin-7-ylmethyl)-N,4-dimethylcyclohexan-1-amine
CID 123814136
N,4-dimethyl-N-[(Z)-2-[(Z)-prop-1-enyl]iminopent-3-enyl]cyclohexan-1-amine
CID 129034333
N,4-dimethyl-N-[(Z)-3-[(Z)-prop-1-enyl]iminohex-4-en-2-yl]cyclohexan-1-amine
CID 130459547
N,4-dimethyl-N-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]cyclohexan-1-amine;ethane
CID 144654671
ethane;4-ethyl-N-methyl-N-[2-[(Z)-prop-1-enyl]iminobut-3-enyl]cyclohexan-1-amine
CID 144654681
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
ethane;N-[(Z)-3-ethenyliminohex-4-en-2-yl]-N,4-dimethylcyclohexan-1-amine
CID 144654877

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine?
The IUPAC name of 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine (CID 144778791) is 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine.
What is the SMILES notation for 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine?
The canonical SMILES for 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine is CCC1CCC(N(C)C(C)C2=NC=CC(C(C)C)C=C2)CC1.
What is the InChIKey of 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine?
The InChIKey is MHLQZUTVOKQGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H34N2/c1-6-17-7-10-19(11-8-17)22(5)16(4)20-12-9-18(15(2)3)13-14-21-20/h9,12-19H,6-8,10-11H2,1-5H3.
What are the key properties of 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine?
4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine has a molecular weight of 302.51 g/mol, XLogP of 5.07, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-methyl-N-[1-(4-propan-2-yl-4H-azepin-7-yl)ethyl]cyclohexan-1-amine is sourced from PubChem (CID 144778791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).