N-[(2-butylsulfanylphenyl)methyl]propan-2-amine

C14H23NS — CID 63809951

IUPACN-[(2-butylsulfanylphenyl)methyl]propan-2-amine
SMILESCCCCSc1ccccc1CNC(C)C
InChIInChI=1S/C14H23NS/c1-4-5-10-16-14-9-7-6-8-13(14)11-15-12(2)3/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyZLGQEXGCAQUAHF-UHFFFAOYSA-N
MW237.41 g/mol
LogP4.08
Rot. Bonds7

About N-[(2-butylsulfanylphenyl)methyl]propan-2-amine

N-[(2-butylsulfanylphenyl)methyl]propan-2-amine (PubChem CID 63809951) has the molecular formula C14H23NS and a molecular weight of 237.41 g/mol. Its IUPAC name is N-[(2-butylsulfanylphenyl)methyl]propan-2-amine.

Molecular Properties

Compound NameN-[(2-butylsulfanylphenyl)methyl]propan-2-amine
PubChem CID63809951
Molecular FormulaC14H23NS
Molecular Weight237.41 g/mol
Exact Mass237.16
IUPAC NameN-[(2-butylsulfanylphenyl)methyl]propan-2-amine
SMILESCCCCSc1ccccc1CNC(C)C
InChIInChI=1S/C14H23NS/c1-4-5-10-16-14-9-7-6-8-13(14)11-15-12(2)3/h6-9,12,15H,4-5,10-11H2,1-3H3
InChIKeyZLGQEXGCAQUAHF-UHFFFAOYSA-N
XLogP4.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.41
LogP ≤ 54.08
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

N-[[2-(2-methylpropylsulfanyl)phenyl]methyl]propan-2-amine
CID 63809900
1-[(2-butylsulfanylphenyl)methyl]-2-phenylhydrazine
CID 169384832
N-[[2-(2,2,2-trifluoroethylsulfanyl)phenyl]methyl]propan-2-amine
CID 153302381
N-[[2-(cyclopentylmethylsulfanyl)phenyl]methyl]propan-2-amine
CID 63813937
1,2-bis(tricosylsulfanyl)benzene
CID 91011021
1-pentylsulfanyl-2-prop-2-enylbenzene
CID 91658124
3-[2-(methylaminomethyl)phenyl]sulfanylpropan-1-ol
CID 66126631
N-[[2-(heptoxymethyl)phenyl]methyl]propan-2-amine
CID 63490911
1-[2-(3-methoxypropylsulfanyl)phenyl]-N-methylmethanamine
CID 63855621
2-[2-(propylaminomethyl)phenyl]sulfanylethanol
CID 63807692
N-[(2-bromophenyl)methyl]propan-2-amine
CID 11988160
3-[5-chloro-2-[(propan-2-ylamino)methyl]phenyl]sulfanylpropan-1-ol
CID 114864996

Frequently Asked Questions

What is the IUPAC name of N-[(2-butylsulfanylphenyl)methyl]propan-2-amine?
The IUPAC name of N-[(2-butylsulfanylphenyl)methyl]propan-2-amine (CID 63809951) is N-[(2-butylsulfanylphenyl)methyl]propan-2-amine.
What is the SMILES notation for N-[(2-butylsulfanylphenyl)methyl]propan-2-amine?
The canonical SMILES for N-[(2-butylsulfanylphenyl)methyl]propan-2-amine is CCCCSc1ccccc1CNC(C)C.
What is the InChIKey of N-[(2-butylsulfanylphenyl)methyl]propan-2-amine?
The InChIKey is ZLGQEXGCAQUAHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NS/c1-4-5-10-16-14-9-7-6-8-13(14)11-15-12(2)3/h6-9,12,15H,4-5,10-11H2,1-3H3.
What are the key properties of N-[(2-butylsulfanylphenyl)methyl]propan-2-amine?
N-[(2-butylsulfanylphenyl)methyl]propan-2-amine has a molecular weight of 237.41 g/mol, XLogP of 4.08, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-butylsulfanylphenyl)methyl]propan-2-amine is sourced from PubChem (CID 63809951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).