(3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine

C16H26N2 — CID 68689554

IUPAC(3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine
SMILESCCCC[C@H]1CN(c2ccccc2)CC[C@@]1(C)N
InChIInChI=1S/C16H26N2/c1-3-4-8-14-13-18(12-11-16(14,2)17)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13,17H2,1-2H3/t14-,16+/m0/s1
InChIKeyKKQOLSPTNWSAIQ-GOEBONIOSA-N
MW246.40 g/mol
LogP3.42
Rot. Bonds4

About (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine

(3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine (PubChem CID 68689554) has the molecular formula C16H26N2 and a molecular weight of 246.40 g/mol. Its IUPAC name is (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine.

Molecular Properties

Compound Name(3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine
PubChem CID68689554
Molecular FormulaC16H26N2
Molecular Weight246.40 g/mol
Exact Mass246.21
IUPAC Name(3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine
SMILESCCCC[C@H]1CN(c2ccccc2)CC[C@@]1(C)N
InChIInChI=1S/C16H26N2/c1-3-4-8-14-13-18(12-11-16(14,2)17)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13,17H2,1-2H3/t14-,16+/m0/s1
InChIKeyKKQOLSPTNWSAIQ-GOEBONIOSA-N
XLogP3.42
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.40
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine?
The IUPAC name of (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine (CID 68689554) is (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine.
What is the SMILES notation for (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine?
The canonical SMILES for (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine is CCCC[C@H]1CN(c2ccccc2)CC[C@@]1(C)N.
What is the InChIKey of (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine?
The InChIKey is KKQOLSPTNWSAIQ-GOEBONIOSA-N. The full InChI is InChI=1S/C16H26N2/c1-3-4-8-14-13-18(12-11-16(14,2)17)15-9-6-5-7-10-15/h5-7,9-10,14H,3-4,8,11-13,17H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine?
(3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine has a molecular weight of 246.40 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-butyl-4-methyl-1-phenylpiperidin-4-amine is sourced from PubChem (CID 68689554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).