N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine

C16H27NS — CID 113384839

IUPACN-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SCCC(C)(C)C)cc1
InChIInChI=1S/C16H27NS/c1-5-11-17-13-14-6-8-15(9-7-14)18-12-10-16(2,3)4/h6-9,17H,5,10-13H2,1-4H3
InChIKeyLNHKYGQPOKEGMH-UHFFFAOYSA-N
MW265.47 g/mol
LogP4.71
Rot. Bonds7

About N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine

N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine (PubChem CID 113384839) has the molecular formula C16H27NS and a molecular weight of 265.47 g/mol. Its IUPAC name is N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine
PubChem CID113384839
Molecular FormulaC16H27NS
Molecular Weight265.47 g/mol
Exact Mass265.19
IUPAC NameN-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(SCCC(C)(C)C)cc1
InChIInChI=1S/C16H27NS/c1-5-11-17-13-14-6-8-15(9-7-14)18-12-10-16(2,3)4/h6-9,17H,5,10-13H2,1-4H3
InChIKeyLNHKYGQPOKEGMH-UHFFFAOYSA-N
XLogP4.71
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.47
LogP ≤ 54.71
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-[(4-pent-3-ynylsulfanylphenyl)methyl]propan-1-amine
CID 113455926
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CID 142150062
N-[(4-benzylsulfanylphenyl)methyl]propan-1-amine
CID 63805583
N-[(4-phenylsulfanylphenyl)methyl]propan-1-amine
CID 19069438
2-methyl-N-[(4-propylsulfanylphenyl)methyl]propan-2-amine
CID 63804855
N-[(4-ethylphenyl)methyl]propan-1-amine
CID 4716655
N-[[4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]phenyl]methyl]propan-1-amine
CID 114531994
N-[[4-(4-bromophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63807273
1-[4-(3-methoxy-3-methylbutyl)sulfanylphenyl]-N-methylmethanamine
CID 103037423
N-[(4-propylphenyl)methyl]propan-1-amine
CID 60657533
N-[[4-(2-propylsulfonylethylsulfanyl)phenyl]methyl]ethanamine
CID 106731874
N-[[4-(chloromethyl)phenyl]methyl]propan-1-amine
CID 107232944

Frequently Asked Questions

What is the IUPAC name of N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine (CID 113384839) is N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(SCCC(C)(C)C)cc1.
What is the InChIKey of N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine?
The InChIKey is LNHKYGQPOKEGMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NS/c1-5-11-17-13-14-6-8-15(9-7-14)18-12-10-16(2,3)4/h6-9,17H,5,10-13H2,1-4H3.
What are the key properties of N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine?
N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine has a molecular weight of 265.47 g/mol, XLogP of 4.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(3,3-dimethylbutylsulfanyl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 113384839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).