N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine

C12H13ClN2O2 — CID 115660183

IUPACN-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O2/c1-3-4-9(2)14-8-10-5-6-11(13)12(7-10)15(16)17/h1,5-7,9,14H,4,8H2,2H3
InChIKeyONKLSHKMSKCWAZ-UHFFFAOYSA-N
MW252.70 g/mol
LogP2.75
Rot. Bonds5

About N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine

N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine (PubChem CID 115660183) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine
PubChem CID115660183
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine
SMILESC#CCC(C)NCc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13ClN2O2/c1-3-4-9(2)14-8-10-5-6-11(13)12(7-10)15(16)17/h1,5-7,9,14H,4,8H2,2H3
InChIKeyONKLSHKMSKCWAZ-UHFFFAOYSA-N
XLogP2.75
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(3,4-dichlorophenyl)methyl]pent-4-yn-2-amine
CID 115660206
N-[(4-chloro-3-nitrophenyl)methyl]-1-methylsulfonylpropan-2-amine
CID 78960354
N-[(4-chloro-3-nitrophenyl)methyl]-1-piperidin-1-ylpropan-2-amine
CID 115280933
2-[(4-chloro-3-nitrophenyl)methylamino]propanoic acid
CID 82364703
N-[(4-chloro-3-nitrophenyl)methyl]-1-(furan-2-yl)propan-2-amine
CID 115280686
2-[(4-chloro-3-nitrophenyl)methylamino]pentanoic acid
CID 82364711
N-[(4-chloro-3-nitrophenyl)methyl]-1-(5-methylfuran-2-yl)ethanamine
CID 51203985
2-[(4-chloro-3-nitrophenyl)methylamino]-1-pyrrolidin-1-ylpropan-1-one
CID 115615287
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
N-[(4-chloro-3-nitrophenyl)methyl]-2-(3-methylbutoxy)ethanamine
CID 78916610
N-[(4-bromo-3-nitrophenyl)methyl]pentan-2-amine
CID 43223072
1-[(4-chloro-3-nitrophenyl)methylamino]pentan-2-ol
CID 111118834

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine?
The IUPAC name of N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine (CID 115660183) is N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine.
What is the SMILES notation for N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine?
The canonical SMILES for N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine is C#CCC(C)NCc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine?
The InChIKey is ONKLSHKMSKCWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-4-9(2)14-8-10-5-6-11(13)12(7-10)15(16)17/h1,5-7,9,14H,4,8H2,2H3.
What are the key properties of N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine?
N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine has a molecular weight of 252.70 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-nitrophenyl)methyl]pent-4-yn-2-amine is sourced from PubChem (CID 115660183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).