5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol

C13H20N2O3 — CID 107303000

IUPAC5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
SMILESCc1ccc(CNCCCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-11-5-6-12(9-13(11)15(17)18)10-14-7-3-2-4-8-16/h5-6,9,14,16H,2-4,7-8,10H2,1H3
InChIKeyIEWDAYLYBCVZBW-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.16
Rot. Bonds8

About 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol

5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol (PubChem CID 107303000) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol.

Molecular Properties

Compound Name5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
PubChem CID107303000
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
SMILESCc1ccc(CNCCCCCO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H20N2O3/c1-11-5-6-12(9-13(11)15(17)18)10-14-7-3-2-4-8-16/h5-6,9,14,16H,2-4,7-8,10H2,1H3
InChIKeyIEWDAYLYBCVZBW-UHFFFAOYSA-N
XLogP2.16
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
4-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]butan-1-amine
CID 115600167
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
3-(2-methoxyethoxy)-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43225542
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
5-[4-(ethylaminomethyl)-2-nitrophenoxy]pentan-1-ol
CID 62229147

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol?
The IUPAC name of 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol (CID 107303000) is 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol.
What is the SMILES notation for 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol?
The canonical SMILES for 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol is Cc1ccc(CNCCCCCO)cc1[N+](=O)[O-].
What is the InChIKey of 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol?
The InChIKey is IEWDAYLYBCVZBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-11-5-6-12(9-13(11)15(17)18)10-14-7-3-2-4-8-16/h5-6,9,14,16H,2-4,7-8,10H2,1H3.
What are the key properties of 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol?
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol has a molecular weight of 252.31 g/mol, XLogP of 2.16, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol is sourced from PubChem (CID 107303000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).