1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine

C16H24N2O2S — CID 115719931

IUPAC1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
SMILESCCCC(NCC1CCSCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O2S/c1-2-4-16(17-12-13-7-9-21-10-8-13)14-5-3-6-15(11-14)18(19)20/h3,5-6,11,13,16-17H,2,4,7-10,12H2,1H3
InChIKeyYQQGHFWVFBEQCA-UHFFFAOYSA-N
MW308.45 g/mol
LogP4.17
Rot. Bonds7

About 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine

1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine (PubChem CID 115719931) has the molecular formula C16H24N2O2S and a molecular weight of 308.45 g/mol. Its IUPAC name is 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine.

Molecular Properties

Compound Name1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
PubChem CID115719931
Molecular FormulaC16H24N2O2S
Molecular Weight308.45 g/mol
Exact Mass308.16
IUPAC Name1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine
SMILESCCCC(NCC1CCSCC1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C16H24N2O2S/c1-2-4-16(17-12-13-7-9-21-10-8-13)14-5-3-6-15(11-14)18(19)20/h3,5-6,11,13,16-17H,2,4,7-10,12H2,1H3
InChIKeyYQQGHFWVFBEQCA-UHFFFAOYSA-N
XLogP4.17
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1,4-dithian-2-ylmethyl)-1-(3-nitrophenyl)butan-1-amine
CID 115727355
N-(cyclopropylmethyl)-1-(3-nitrophenyl)ethanamine
CID 43200769
N-[1-(3-nitrophenyl)butyl]cyclopropanamine
CID 43200341
4-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 106127516
2-[1-(3-nitrophenyl)butylamino]ethanol
CID 43151078
N-[1-(3-nitrophenyl)butyl]oxolan-3-amine
CID 80717270
1-methyl-N-[1-(3-nitrophenyl)butyl]piperidin-3-amine
CID 61212967
3-[[1-(3-nitrophenyl)propylamino]methyl]cyclohexan-1-ol
CID 103785906
3-[1-(3-nitrophenyl)butylamino]propanamide
CID 43553174
1-(3-nitrophenyl)-N-(pyridin-4-ylmethyl)butan-1-amine
CID 43204865
1-(3-nitrophenyl)-N-(2,2,3,3-tetrafluoropropyl)butan-1-amine
CID 106289625
2,2-dimethyl-N-[1-(3-nitrophenyl)butyl]cyclopentan-1-amine
CID 79865885

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine?
The IUPAC name of 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine (CID 115719931) is 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine.
What is the SMILES notation for 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine?
The canonical SMILES for 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine is CCCC(NCC1CCSCC1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine?
The InChIKey is YQQGHFWVFBEQCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O2S/c1-2-4-16(17-12-13-7-9-21-10-8-13)14-5-3-6-15(11-14)18(19)20/h3,5-6,11,13,16-17H,2,4,7-10,12H2,1H3.
What are the key properties of 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine?
1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine has a molecular weight of 308.45 g/mol, XLogP of 4.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrophenyl)-N-(thian-4-ylmethyl)butan-1-amine is sourced from PubChem (CID 115719931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).