[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine

C18H22N4O2 — CID 59047037

IUPAC[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
SMILESNCc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H22N4O2/c19-13-15-1-3-16(4-2-15)14-20-9-11-21(12-10-20)17-5-7-18(8-6-17)22(23)24/h1-8H,9-14,19H2
InChIKeyYICOFOLWMJWXIJ-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.38
Rot. Bonds5

About [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine

[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine (PubChem CID 59047037) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
PubChem CID59047037
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine
SMILESNCc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C18H22N4O2/c19-13-15-1-3-16(4-2-15)14-20-9-11-21(12-10-20)17-5-7-18(8-6-17)22(23)24/h1-8H,9-14,19H2
InChIKeyYICOFOLWMJWXIJ-UHFFFAOYSA-N
XLogP2.38
TPSA75.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

1,4,7,10-tetrakis[(4-nitrophenyl)methyl]-1,4,7,10-tetrazacyclododecane
CID 102293980
1-[(4-methoxyphenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2837933
1-[(2,6-dichloro-4-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 55987768
2-[4-(4-nitrophenyl)piperazin-1-yl]ethanamine
CID 28913887
1-(4-nitrophenyl)-4-[(4-phenylmethoxyphenyl)methyl]piperazine
CID 2846057
1-(4-nitrophenyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperazine
CID 2838112
1-[(2-chloro-5-nitrophenyl)methyl]-4-(4-nitrophenyl)piperazine
CID 2838664
2-[4-(4-nitrophenyl)piperazin-1-yl]acetamide
CID 22198584
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
1-(2,3-dimethylphenyl)-4-[(4-nitrophenyl)methyl]piperazine
CID 791416
4-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]phenol
CID 36839446
1-[(5-bromo-2-pyridinyl)methyl]-4-(4-nitrophenyl)piperazine
CID 133302553

Frequently Asked Questions

What is the IUPAC name of [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine?
The IUPAC name of [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine (CID 59047037) is [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine.
What is the SMILES notation for [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine?
The canonical SMILES for [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine is NCc1ccc(CN2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine?
The InChIKey is YICOFOLWMJWXIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c19-13-15-1-3-16(4-2-15)14-20-9-11-21(12-10-20)17-5-7-18(8-6-17)22(23)24/h1-8H,9-14,19H2.
What are the key properties of [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine?
[4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine has a molecular weight of 326.40 g/mol, XLogP of 2.38, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(4-nitrophenyl)piperazin-1-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 59047037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).