1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine

C14H22N2O2 — CID 115554126

IUPAC1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
SMILESCCCNC(CC)Cc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O2/c1-4-9-15-12(5-2)10-13-11(3)7-6-8-14(13)16(17)18/h6-8,12,15H,4-5,9-10H2,1-3H3
InChIKeyJNIOSVDYSUGKKV-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.22
Rot. Bonds7

About 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine

1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine (PubChem CID 115554126) has the molecular formula C14H22N2O2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine.

Molecular Properties

Compound Name1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
PubChem CID115554126
Molecular FormulaC14H22N2O2
Molecular Weight250.34 g/mol
Exact Mass250.17
IUPAC Name1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine
SMILESCCCNC(CC)Cc1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H22N2O2/c1-4-9-15-12(5-2)10-13-11(3)7-6-8-14(13)16(17)18/h6-8,12,15H,4-5,9-10H2,1-3H3
InChIKeyJNIOSVDYSUGKKV-UHFFFAOYSA-N
XLogP3.22
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.22
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

N-methyl-1-(2-methyl-6-nitrophenyl)pentan-2-amine
CID 115554130
N-ethyl-3,3-dimethyl-1-(2-methyl-6-nitrophenyl)butan-2-amine
CID 115554122
3-(2-methyl-6-nitrophenyl)-N-propylpentan-2-amine
CID 115554142
3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
CID 115554163
1-(2,6-dimethylphenyl)-N-propylheptan-2-amine
CID 105024635
N-[2-(2-nitrophenyl)ethyl]pentan-3-amine
CID 55145860
methyl 2-chloro-3-(2-methyl-6-nitrophenyl)propanoate
CID 83194876
1-cyclopropyl-N-methyl-2-(2-methyl-6-nitrophenyl)ethanamine
CID 115554145
2-(2-chloro-2-cyclopropylethyl)-1-methyl-3-nitrobenzene
CID 115554188
1-(6-methoxy-3-nitro-2-pyridinyl)-N-propylbutan-2-amine
CID 115323472
1-methoxy-4-(2-methyl-3-nitrophenyl)-N-propylbutan-2-amine
CID 62319650
1-(5-nitropyrimidin-2-yl)-N-propylbutan-2-amine
CID 63202169

Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine?
The IUPAC name of 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine (CID 115554126) is 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine.
What is the SMILES notation for 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine?
The canonical SMILES for 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine is CCCNC(CC)Cc1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine?
The InChIKey is JNIOSVDYSUGKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O2/c1-4-9-15-12(5-2)10-13-11(3)7-6-8-14(13)16(17)18/h6-8,12,15H,4-5,9-10H2,1-3H3.
What are the key properties of 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine?
1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine has a molecular weight of 250.34 g/mol, XLogP of 3.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-6-nitrophenyl)-N-propylbutan-2-amine is sourced from PubChem (CID 115554126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).