1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine

C16H25N3O2 — CID 43748215

IUPAC1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
SMILESCCCCN1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-2-3-10-18-11-8-15(9-12-18)17-13-14-4-6-16(7-5-14)19(20)21/h4-7,15,17H,2-3,8-13H2,1H3
InChIKeyDYOYSCNGKRKKAG-UHFFFAOYSA-N
MW291.39 g/mol
LogP2.95
Rot. Bonds7

About 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine

1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 43748215) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
PubChem CID43748215
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC Name1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
SMILESCCCCN1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C16H25N3O2/c1-2-3-10-18-11-8-15(9-12-18)17-13-14-4-6-16(7-5-14)19(20)21/h4-7,15,17H,2-3,8-13H2,1H3
InChIKeyDYOYSCNGKRKKAG-UHFFFAOYSA-N
XLogP2.95
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.95
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

1-ethyl-N-[(4-nitrophenyl)methyl]piperidin-3-amine
CID 61171344
N-methyl-1-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 119923248
N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 103350689
1-ethyl-N-[2-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 61219668
N-[(4-nitrophenyl)methyl]-1-propan-2-ylazepan-4-amine
CID 65073362
4-N-[(4-nitrophenyl)methyl]cyclohexane-1,4-diamine;dihydrochloride
CID 86277411
N-[(4-iodophenyl)methyl]-1-propylpiperidin-4-amine
CID 65479012
N-[[4-(4-nitrophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 63808521
N-[(4-bromo-3-fluorophenyl)methyl]-1-butylpiperidin-4-amine
CID 81002478
1-hexyl-N-[(4-methylphenyl)methyl]piperidin-4-amine;2,2,2-trifluoroacetic acid
CID 44536500
1-cyclohexyl-2-[(4-nitrophenyl)methyl]-3-(1-propylpiperidin-4-yl)guanidine
CID 111018649
1-butyl-N-ethylpiperidin-4-amine
CID 43314967

Frequently Asked Questions

What is the IUPAC name of 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine (CID 43748215) is 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine is CCCCN1CCC(NCc2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is DYOYSCNGKRKKAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-2-3-10-18-11-8-15(9-12-18)17-13-14-4-6-16(7-5-14)19(20)21/h4-7,15,17H,2-3,8-13H2,1H3.
What are the key properties of 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine?
1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 291.39 g/mol, XLogP of 2.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 43748215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).