N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine

C14H21NS — CID 115718486

IUPACN-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine
SMILESCCC(C)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C14H21NS/c1-3-12(2)15-11-14(9-10-14)16-13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3
InChIKeyIUTDGOJIEZTGAA-UHFFFAOYSA-N
MW235.40 g/mol
LogP3.70
Rot. Bonds6

About N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine

N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine (PubChem CID 115718486) has the molecular formula C14H21NS and a molecular weight of 235.40 g/mol. Its IUPAC name is N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine.

Molecular Properties

Compound NameN-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine
PubChem CID115718486
Molecular FormulaC14H21NS
Molecular Weight235.40 g/mol
Exact Mass235.14
IUPAC NameN-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine
SMILESCCC(C)NCC1(Sc2ccccc2)CC1
InChIInChI=1S/C14H21NS/c1-3-12(2)15-11-14(9-10-14)16-13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3
InChIKeyIUTDGOJIEZTGAA-UHFFFAOYSA-N
XLogP3.70
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.40
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1-ethylcyclopropyl)sulfanylbenzene
CID 12836417
1-[[1-(hydroxymethyl)cyclopropyl]methyl]-3-[(1-phenylsulfanylcyclopropyl)methyl]urea
CID 111618857
2-ethyl-N-[(4-phenylsulfanyloxan-4-yl)methyl]butanamide
CID 90604592
1-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]-4,5-dihydroimidazol-2-amine
CID 120971227
(1-octylcyclopropyl)sulfanylbenzene
CID 12950451
1-(4-hydroxy-2-methylbutyl)-3-[(1-phenylsulfanylcyclopentyl)methyl]urea
CID 111506198
1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclopentane-1-carboxamide
CID 119323183
2-amino-2-methyl-N-[(1-phenylsulfanylcyclopropyl)methyl]pentanamide;hydrochloride
CID 119782926
1-[2-(4-ethylpiperazin-1-yl)ethyl]-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine
CID 111557735
5-[(1-phenylsulfanylcyclopropyl)methylcarbamoyl]pyrazine-2-carboxylic acid
CID 120685576
1-amino-N-[(1-phenylsulfanylcyclopropyl)methyl]cyclohexane-1-carboxamide
CID 119323193
1-(2-ethoxyethyl)-2-methyl-3-[(1-phenylsulfanylcyclopropyl)methyl]guanidine;hydroiodide
CID 111557469

Frequently Asked Questions

What is the IUPAC name of N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine?
The IUPAC name of N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine (CID 115718486) is N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine.
What is the SMILES notation for N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine?
The canonical SMILES for N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine is CCC(C)NCC1(Sc2ccccc2)CC1.
What is the InChIKey of N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine?
The InChIKey is IUTDGOJIEZTGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NS/c1-3-12(2)15-11-14(9-10-14)16-13-7-5-4-6-8-13/h4-8,12,15H,3,9-11H2,1-2H3.
What are the key properties of N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine?
N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine has a molecular weight of 235.40 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1-phenylsulfanylcyclopropyl)methyl]butan-2-amine is sourced from PubChem (CID 115718486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).