N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine

C14H31NS — CID 139358043

IUPACN-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine
SMILESCCC(C)CC(CSC)C(C)NC(C)(C)C
InChIInChI=1S/C14H31NS/c1-8-11(2)9-13(10-16-7)12(3)15-14(4,5)6/h11-13,15H,8-10H2,1-7H3
InChIKeyYSNFVGFEJZXRDY-UHFFFAOYSA-N
MW245.48 g/mol
LogP4.18
Rot. Bonds7

About N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine

N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine (PubChem CID 139358043) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine.

Molecular Properties

Compound NameN-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine
PubChem CID139358043
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC NameN-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine
SMILESCCC(C)CC(CSC)C(C)NC(C)(C)C
InChIInChI=1S/C14H31NS/c1-8-11(2)9-13(10-16-7)12(3)15-14(4,5)6/h11-13,15H,8-10H2,1-7H3
InChIKeyYSNFVGFEJZXRDY-UHFFFAOYSA-N
XLogP4.18
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine?
The IUPAC name of N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine (CID 139358043) is N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine.
What is the SMILES notation for N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine?
The canonical SMILES for N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine is CCC(C)CC(CSC)C(C)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine?
The InChIKey is YSNFVGFEJZXRDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-8-11(2)9-13(10-16-7)12(3)15-14(4,5)6/h11-13,15H,8-10H2,1-7H3.
What are the key properties of N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine?
N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine has a molecular weight of 245.48 g/mol, XLogP of 4.18, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-5-methyl-3-(methylsulfanylmethyl)heptan-2-amine is sourced from PubChem (CID 139358043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).