1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine

C8H18ClNOS — CID 106180567

IUPAC1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
SMILESCOCC(CCl)NCCCSC
InChIInChI=1S/C8H18ClNOS/c1-11-7-8(6-9)10-4-3-5-12-2/h8,10H,3-7H2,1-2H3
InChIKeySCZQJZUIRSDRJJ-UHFFFAOYSA-N
MW211.76 g/mol
LogP1.58
Rot. Bonds8

About 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine

1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine (PubChem CID 106180567) has the molecular formula C8H18ClNOS and a molecular weight of 211.76 g/mol. Its IUPAC name is 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine.

Molecular Properties

Compound Name1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
PubChem CID106180567
Molecular FormulaC8H18ClNOS
Molecular Weight211.76 g/mol
Exact Mass211.08
IUPAC Name1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
SMILESCOCC(CCl)NCCCSC
InChIInChI=1S/C8H18ClNOS/c1-11-7-8(6-9)10-4-3-5-12-2/h8,10H,3-7H2,1-2H3
InChIKeySCZQJZUIRSDRJJ-UHFFFAOYSA-N
XLogP1.58
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.76
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-(3-methylsulfanylpropylamino)butan-1-ol
CID 106156471
N-(1-chloro-3-methoxypropan-2-yl)nonan-1-amine
CID 106180457
1-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine
CID 43180595
1-chloro-3-methoxy-N-[2-(trifluoromethylsulfanyl)ethyl]propan-2-amine
CID 106180697
N-(1-chloro-3-methoxypropan-2-yl)-3,3-dimethylbutan-1-amine
CID 106180770
N-(1-cyclopropyl-2-methoxyethyl)-4-methylsulfanylbutan-1-amine
CID 115721624
N-(1-cyclopropyl-2-methoxyethyl)-5-methylsulfanylpentan-1-amine
CID 104926339
N-methoxy-3-methylsulfanylpropan-1-amine
CID 79037579
1-chloro-3-methoxy-N-[2-(1-methylpyrazol-4-yl)ethyl]propan-2-amine
CID 106180448
2-(3-hydroxypropylamino)-3-methoxypropan-1-ol
CID 106190319
1-methoxy-N-(4-methoxybutyl)pentan-2-amine
CID 104647445
(2S)-4-methyl-N-(3-methylsulfanylpropyl)pentan-2-amine
CID 59084806

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine?
The IUPAC name of 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine (CID 106180567) is 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine.
What is the SMILES notation for 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine?
The canonical SMILES for 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine is COCC(CCl)NCCCSC.
What is the InChIKey of 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine?
The InChIKey is SCZQJZUIRSDRJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18ClNOS/c1-11-7-8(6-9)10-4-3-5-12-2/h8,10H,3-7H2,1-2H3.
What are the key properties of 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine?
1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine has a molecular weight of 211.76 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-methoxy-N-(3-methylsulfanylpropyl)propan-2-amine is sourced from PubChem (CID 106180567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).