1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine

C13H17ClN2O2 — CID 106797699

IUPAC1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
SMILESCNC(C)C1(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN2O2/c1-9(15-2)13(5-6-13)8-10-3-4-11(14)7-12(10)16(17)18/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyFTHHOHOCAOKKCV-UHFFFAOYSA-N
MW268.74 g/mol
LogP3.18
Rot. Bonds5

About 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine

1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine (PubChem CID 106797699) has the molecular formula C13H17ClN2O2 and a molecular weight of 268.74 g/mol. Its IUPAC name is 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine.

Molecular Properties

Compound Name1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
PubChem CID106797699
Molecular FormulaC13H17ClN2O2
Molecular Weight268.74 g/mol
Exact Mass268.10
IUPAC Name1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine
SMILESCNC(C)C1(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C13H17ClN2O2/c1-9(15-2)13(5-6-13)8-10-3-4-11(14)7-12(10)16(17)18/h3-4,7,9,15H,5-6,8H2,1-2H3
InChIKeyFTHHOHOCAOKKCV-UHFFFAOYSA-N
XLogP3.18
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.74
LogP ≤ 53.18
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'}

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Related Compounds

1-(4-chloro-2-nitrophenyl)-3-methoxy-N-methylpropan-2-amine
CID 55161803
1-(4-chloro-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 63198002
4-bromo-1-[[1-(1-bromoethyl)cyclopropyl]methyl]-2-nitrobenzene
CID 106798641
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylcyclopropan-1-amine
CID 62100451
1-[(4-chloro-2-nitrophenyl)methyl]cyclopentane-1-carbonitrile
CID 65379317
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
1-[(4-chloro-2-nitrophenyl)methyl]cycloheptane-1-carbonitrile
CID 65389724
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
4-chloro-1-(2-methylpropoxymethyl)-2-nitrobenzene
CID 91693582
3-(4-chloro-2-nitrophenyl)-N,4-dimethylpentan-2-amine
CID 63198061
(2S)-2-[(4-chloro-2-nitrophenyl)methylamino]-3-methylbutan-1-ol
CID 79249241

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine?
The IUPAC name of 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine (CID 106797699) is 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine.
What is the SMILES notation for 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine?
The canonical SMILES for 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine is CNC(C)C1(Cc2ccc(Cl)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine?
The InChIKey is FTHHOHOCAOKKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O2/c1-9(15-2)13(5-6-13)8-10-3-4-11(14)7-12(10)16(17)18/h3-4,7,9,15H,5-6,8H2,1-2H3.
What are the key properties of 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine?
1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine has a molecular weight of 268.74 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(4-chloro-2-nitrophenyl)methyl]cyclopropyl]-N-methylethanamine is sourced from PubChem (CID 106797699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).