N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride

C11H18ClNS — CID 13159319

IUPACN-(phenylsulfanylmethyl)butan-1-amine;hydrochloride
SMILESCCCCNCSc1ccccc1.Cl
InChIInChI=1S/C11H17NS.ClH/c1-2-3-9-12-10-13-11-7-5-4-6-8-11;/h4-8,12H,2-3,9-10H2,1H3;1H
InChIKeyDQSMHHJJKCJOHD-UHFFFAOYSA-N
MW231.79 g/mol
LogP3.55
Rot. Bonds6

About N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride

N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride (PubChem CID 13159319) has the molecular formula C11H18ClNS and a molecular weight of 231.79 g/mol. Its IUPAC name is N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-(phenylsulfanylmethyl)butan-1-amine;hydrochloride
PubChem CID13159319
Molecular FormulaC11H18ClNS
Molecular Weight231.79 g/mol
Exact Mass231.08
IUPAC NameN-(phenylsulfanylmethyl)butan-1-amine;hydrochloride
SMILESCCCCNCSc1ccccc1.Cl
InChIInChI=1S/C11H17NS.ClH/c1-2-3-9-12-10-13-11-7-5-4-6-8-11;/h4-8,12H,2-3,9-10H2,1H3;1H
InChIKeyDQSMHHJJKCJOHD-UHFFFAOYSA-N
XLogP3.55
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.79
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-butyl-N'-(2,2-diphenylethyl)ethane-1,2-diamine
CID 23394686
CID 175796213
CID 175796213
ethylsulfanylbenzene;dihydrochloride
CID 18353835
N-[[2-(phenylsulfanylmethyl)-1,3-thiazol-5-yl]methyl]butan-1-amine
CID 82423186
azane;N-benzylbutan-1-amine
CID 175388745
nickel;octylsulfanylbenzene
CID 157277722
N-(3,3-diphenylpropyl)octadecan-1-amine
CID 57060547
3-methylsulfanyl-N-(2-phenylsulfanylethyl)propan-1-amine
CID 60669246
N-butyl-N'-(2-phenylethyl)ethane-1,2-diamine
CID 54806957
N'-(2-phenylsulfanylethyl)butane-1,4-diamine;dihydrochloride
CID 45261767
N-(3,3-diphenylpropyl)octadecan-1-amine;hydrate
CID 173442181
N-benzylbutan-1-amine;ethane;ethene
CID 143478756

Frequently Asked Questions

What is the IUPAC name of N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride?
The IUPAC name of N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride (CID 13159319) is N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride.
What is the SMILES notation for N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride?
The canonical SMILES for N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride is CCCCNCSc1ccccc1.Cl.
What is the InChIKey of N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride?
The InChIKey is DQSMHHJJKCJOHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NS.ClH/c1-2-3-9-12-10-13-11-7-5-4-6-8-11;/h4-8,12H,2-3,9-10H2,1H3;1H.
What are the key properties of N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride?
N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride has a molecular weight of 231.79 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(phenylsulfanylmethyl)butan-1-amine;hydrochloride is sourced from PubChem (CID 13159319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).