N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine

C12H20N2S — CID 142585436

IUPACN-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine
SMILESCSNCc1ccc(CNC(C)C)cc1
InChIInChI=1S/C12H20N2S/c1-10(2)13-8-11-4-6-12(7-5-11)9-14-15-3/h4-7,10,13-14H,8-9H2,1-3H3
InChIKeyMBURIKRPSLZAJI-UHFFFAOYSA-N
MW224.37 g/mol
LogP2.55
Rot. Bonds6

About N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine

N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine (PubChem CID 142585436) has the molecular formula C12H20N2S and a molecular weight of 224.37 g/mol. Its IUPAC name is N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine
PubChem CID142585436
Molecular FormulaC12H20N2S
Molecular Weight224.37 g/mol
Exact Mass224.13
IUPAC NameN-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine
SMILESCSNCc1ccc(CNC(C)C)cc1
InChIInChI=1S/C12H20N2S/c1-10(2)13-8-11-4-6-12(7-5-11)9-14-15-3/h4-7,10,13-14H,8-9H2,1-3H3
InChIKeyMBURIKRPSLZAJI-UHFFFAOYSA-N
XLogP2.55
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.37
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methanol;N-methylsulfanyl-1-(4-propan-2-ylphenyl)methanamine
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N-[(4-piperidin-1-ylphenyl)methyl]propan-2-amine
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N-[[4-(azepan-1-ylmethyl)phenyl]methyl]propan-2-amine
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methyl 2-[4-[(propan-2-ylamino)methyl]phenyl]acetate
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N-[[4-[(propan-2-ylamino)methyl]phenyl]methyl]-N-propylpropan-1-amine
CID 55070316
2-amino-4-[(propan-2-ylamino)methyl]phenol
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Frequently Asked Questions

What is the IUPAC name of N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine (CID 142585436) is N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine is CSNCc1ccc(CNC(C)C)cc1.
What is the InChIKey of N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine?
The InChIKey is MBURIKRPSLZAJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2S/c1-10(2)13-8-11-4-6-12(7-5-11)9-14-15-3/h4-7,10,13-14H,8-9H2,1-3H3.
What are the key properties of N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine?
N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine has a molecular weight of 224.37 g/mol, XLogP of 2.55, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(methylsulfanylamino)methyl]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 142585436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).