(4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine

C14H24N2 — CID 130223834

IUPAC(4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine
SMILESCC1=C(NC(C)C)N=CC(C(C)C)=C[C@@H]1C
InChIInChI=1S/C14H24N2/c1-9(2)13-7-11(5)12(6)14(15-8-13)16-10(3)4/h7-11,16H,1-6H3/t11-/m0/s1
InChIKeyYWDAZDIKSUOPRO-NSHDSACASA-N
MW220.36 g/mol
LogP3.52
Rot. Bonds3

About (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine

(4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine (PubChem CID 130223834) has the molecular formula C14H24N2 and a molecular weight of 220.36 g/mol. Its IUPAC name is (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine.

Molecular Properties

Compound Name(4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine
PubChem CID130223834
Molecular FormulaC14H24N2
Molecular Weight220.36 g/mol
Exact Mass220.19
IUPAC Name(4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine
SMILESCC1=C(NC(C)C)N=CC(C(C)C)=C[C@@H]1C
InChIInChI=1S/C14H24N2/c1-9(2)13-7-11(5)12(6)14(15-8-13)16-10(3)4/h7-11,16H,1-6H3/t11-/m0/s1
InChIKeyYWDAZDIKSUOPRO-NSHDSACASA-N
XLogP3.52
TPSA24.39 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.36
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine?
The IUPAC name of (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine (CID 130223834) is (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine.
What is the SMILES notation for (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine?
The canonical SMILES for (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine is CC1=C(NC(C)C)N=CC(C(C)C)=C[C@@H]1C.
What is the InChIKey of (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine?
The InChIKey is YWDAZDIKSUOPRO-NSHDSACASA-N. The full InChI is InChI=1S/C14H24N2/c1-9(2)13-7-11(5)12(6)14(15-8-13)16-10(3)4/h7-11,16H,1-6H3/t11-/m0/s1.
What are the key properties of (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine?
(4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine has a molecular weight of 220.36 g/mol, XLogP of 3.52, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4-dimethyl-N,6-di(propan-2-yl)-4H-azepin-2-amine is sourced from PubChem (CID 130223834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).