2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline

C14H19N3O2 — CID 64522633

IUPAC2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1CN(CC1CC1)C1CC1
InChIInChI=1S/C14H19N3O2/c15-14-6-5-13(17(18)19)7-11(14)9-16(12-3-4-12)8-10-1-2-10/h5-7,10,12H,1-4,8-9,15H2
InChIKeyKXWQFDBXUYVMLY-UHFFFAOYSA-N
MW261.32 g/mol
LogP2.55
Rot. Bonds6

About 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline

2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline (PubChem CID 64522633) has the molecular formula C14H19N3O2 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
PubChem CID64522633
Molecular FormulaC14H19N3O2
Molecular Weight261.32 g/mol
Exact Mass261.15
IUPAC Name2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline
SMILESNc1ccc([N+](=O)[O-])cc1CN(CC1CC1)C1CC1
InChIInChI=1S/C14H19N3O2/c15-14-6-5-13(17(18)19)7-11(14)9-16(12-3-4-12)8-10-1-2-10/h5-7,10,12H,1-4,8-9,15H2
InChIKeyKXWQFDBXUYVMLY-UHFFFAOYSA-N
XLogP2.55
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(cyclopropylmethyl)-N-[(2-hydrazinyl-5-nitrophenyl)methyl]cyclopropanamine
CID 64520066
2-(cyclopropylmethoxymethyl)-4-nitroaniline
CID 62194301
2-amino-N-(cyclopropylmethyl)-5-nitro-N-propan-2-ylbenzenesulfonamide
CID 62152236
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
N-[(2-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)cyclopropanamine
CID 79700162
N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 61450943
N-(cyclopropylmethyl)-N-[(2-hydrazinyl-5-nitrophenyl)methyl]propan-1-amine
CID 62245318
N-[(2-hydrazinyl-5-nitrophenyl)methyl]-N,4-dimethylcyclohexan-1-amine
CID 62244217
2-(cyclopentylsulfanylmethyl)-4-nitroaniline
CID 63115900
4-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-3-(trifluoromethyl)aniline
CID 81117963
2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
CID 78958759
2-(chloromethyl)-N-(cyclopropylmethyl)-N-methyl-4-nitroaniline
CID 54884261

Frequently Asked Questions

What is the IUPAC name of 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline?
The IUPAC name of 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline (CID 64522633) is 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline.
What is the SMILES notation for 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline?
The canonical SMILES for 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline is Nc1ccc([N+](=O)[O-])cc1CN(CC1CC1)C1CC1.
What is the InChIKey of 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline?
The InChIKey is KXWQFDBXUYVMLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c15-14-6-5-13(17(18)19)7-11(14)9-16(12-3-4-12)8-10-1-2-10/h5-7,10,12H,1-4,8-9,15H2.
What are the key properties of 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline?
2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline has a molecular weight of 261.32 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[cyclopropyl(cyclopropylmethyl)amino]methyl]-4-nitroaniline is sourced from PubChem (CID 64522633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).