N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine

C14H31NS — CID 107757450

IUPACN-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSCC(C)CC
InChIInChI=1S/C14H31NS/c1-5-7-8-9-14(4)15-10-11-16-12-13(3)6-2/h13-15H,5-12H2,1-4H3
InChIKeyJESGZUVKDZCJMT-UHFFFAOYSA-N
MW245.48 g/mol
LogP4.32
Rot. Bonds11

About N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine

N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine (PubChem CID 107757450) has the molecular formula C14H31NS and a molecular weight of 245.48 g/mol. Its IUPAC name is N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine.

Molecular Properties

Compound NameN-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine
PubChem CID107757450
Molecular FormulaC14H31NS
Molecular Weight245.48 g/mol
Exact Mass245.22
IUPAC NameN-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine
SMILESCCCCCC(C)NCCSCC(C)CC
InChIInChI=1S/C14H31NS/c1-5-7-8-9-14(4)15-10-11-16-12-13(3)6-2/h13-15H,5-12H2,1-4H3
InChIKeyJESGZUVKDZCJMT-UHFFFAOYSA-N
XLogP4.32
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.48
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-(2-methylbutylsulfanyl)-N-propylhexan-2-amine
CID 107763800
N-butan-2-yl-N'-heptan-2-ylethane-1,2-diamine
CID 61465971
N-octan-2-ylnonan-1-amine
CID 63491715
N-heptan-2-ylheptan-1-amine
CID 43572726
N-propylnonan-2-amine
CID 43129664
N-heptan-2-yldodecan-1-amine
CID 63491878
N-octan-2-ylundecan-1-amine
CID 150124606
N-butylundecan-2-amine
CID 90035852
2-butoxy-N-[2-(2-methylbutylsulfanyl)ethyl]ethanamine
CID 107757478
(2R)-N-(2-fluoroethyl)heptan-2-amine
CID 124512751
(2R)-4-[[(2R)-heptan-2-yl]amino]butan-2-ol
CID 97030460
(2R)-4-[[(2S)-heptan-2-yl]amino]butan-2-ol
CID 97030461

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine?
The IUPAC name of N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine (CID 107757450) is N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine.
What is the SMILES notation for N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine?
The canonical SMILES for N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine is CCCCCC(C)NCCSCC(C)CC.
What is the InChIKey of N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine?
The InChIKey is JESGZUVKDZCJMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NS/c1-5-7-8-9-14(4)15-10-11-16-12-13(3)6-2/h13-15H,5-12H2,1-4H3.
What are the key properties of N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine?
N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine has a molecular weight of 245.48 g/mol, XLogP of 4.32, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-methylbutylsulfanyl)ethyl]heptan-2-amine is sourced from PubChem (CID 107757450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).