N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine

C16H26N2 — CID 123309080

IUPACN-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(N(C)C(C)C2=CN=CCC=C2)CC1
InChIInChI=1S/C16H26N2/c1-13-7-9-16(10-8-13)18(3)14(2)15-6-4-5-11-17-12-15/h4,6,11-14,16H,5,7-10H2,1-3H3
InChIKeyYOULAMHUDSVPOS-UHFFFAOYSA-N
MW246.40 g/mol
LogP3.80
Rot. Bonds3

About N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine

N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine (PubChem CID 123309080) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine
PubChem CID123309080
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC NameN-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine
SMILESCC1CCC(N(C)C(C)C2=CN=CCC=C2)CC1
InChIInChI=1S/C16H26N2/c1-13-7-9-16(10-8-13)18(3)14(2)15-6-4-5-11-17-12-15/h4,6,11-14,16H,5,7-10H2,1-3H3
InChIKeyYOULAMHUDSVPOS-UHFFFAOYSA-N
XLogP3.80
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine?
The IUPAC name of N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine (CID 123309080) is N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine is CC1CCC(N(C)C(C)C2=CN=CCC=C2)CC1.
What is the InChIKey of N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine?
The InChIKey is YOULAMHUDSVPOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N2/c1-13-7-9-16(10-8-13)18(3)14(2)15-6-4-5-11-17-12-15/h4,6,11-14,16H,5,7-10H2,1-3H3.
What are the key properties of N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine?
N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine has a molecular weight of 246.40 g/mol, XLogP of 3.80, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3H-azepin-6-yl)ethyl]-N,4-dimethylcyclohexan-1-amine is sourced from PubChem (CID 123309080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).