(3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine

C12H27N — CID 59252899

IUPAC(3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine
SMILESCCC(C)[C@H](C(C)C)N(C)C(C)C
InChIInChI=1S/C12H27N/c1-8-11(6)12(9(2)3)13(7)10(4)5/h9-12H,8H2,1-7H3/t11?,12-/m0/s1
InChIKeyWMTZVAKGCXUYPW-KIYNQFGBSA-N
MW185.35 g/mol
LogP3.40
Rot. Bonds5

About (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine

(3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine (PubChem CID 59252899) has the molecular formula C12H27N and a molecular weight of 185.35 g/mol. Its IUPAC name is (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine.

Molecular Properties

Compound Name(3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine
PubChem CID59252899
Molecular FormulaC12H27N
Molecular Weight185.35 g/mol
Exact Mass185.21
IUPAC Name(3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine
SMILESCCC(C)[C@H](C(C)C)N(C)C(C)C
InChIInChI=1S/C12H27N/c1-8-11(6)12(9(2)3)13(7)10(4)5/h9-12H,8H2,1-7H3/t11?,12-/m0/s1
InChIKeyWMTZVAKGCXUYPW-KIYNQFGBSA-N
XLogP3.40
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.35
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine?
The IUPAC name of (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine (CID 59252899) is (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine.
What is the SMILES notation for (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine?
The canonical SMILES for (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine is CCC(C)[C@H](C(C)C)N(C)C(C)C.
What is the InChIKey of (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine?
The InChIKey is WMTZVAKGCXUYPW-KIYNQFGBSA-N. The full InChI is InChI=1S/C12H27N/c1-8-11(6)12(9(2)3)13(7)10(4)5/h9-12H,8H2,1-7H3/t11?,12-/m0/s1.
What are the key properties of (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine?
(3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine has a molecular weight of 185.35 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N,2,4-trimethyl-N-propan-2-ylhexan-3-amine is sourced from PubChem (CID 59252899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).