[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol

C13H18N2O3 — CID 115658800

IUPAC[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
SMILESC=CCCCN(C)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-4-5-8-14(2)12-7-6-11(10-16)9-13(12)15(17)18/h3,6-7,9,16H,1,4-5,8,10H2,2H3
InChIKeyNEMLWSYSUTZACD-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.49
Rot. Bonds7

About [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol

[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol (PubChem CID 115658800) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol.

Molecular Properties

Compound Name[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
PubChem CID115658800
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
SMILESC=CCCCN(C)c1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-3-4-5-8-14(2)12-7-6-11(10-16)9-13(12)15(17)18/h3,6-7,9,16H,1,4-5,8,10H2,2H3
InChIKeyNEMLWSYSUTZACD-UHFFFAOYSA-N
XLogP2.49
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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

[4-[butyl(methyl)amino]-3-nitrophenyl]methanol
CID 28963485
(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
CID 104869735
[4-[cyclopropylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 54884212
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
4-(aminomethyl)-N-butyl-N-methyl-2-nitroaniline
CID 98015065
[4-[cyclobutylmethyl(methyl)amino]-3-nitrophenyl]methanol
CID 62860086
2-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]-2-methylpropan-1-ol
CID 113475850
2-(4-iodo-N-methyl-2-nitroanilino)ethanol
CID 66081720
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
CID 112737697
5-hydroxy-N-methyl-2-nitro-N-pent-4-enylbenzamide
CID 107076611
4-[4-(hydroxymethyl)-N-methyl-2-nitroanilino]benzonitrile
CID 62980818
4-(bromomethyl)-N-(2-methoxyethyl)-N-methyl-2-nitroaniline
CID 107081170

Frequently Asked Questions

What is the IUPAC name of [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol?
The IUPAC name of [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol (CID 115658800) is [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol.
What is the SMILES notation for [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol?
The canonical SMILES for [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol is C=CCCCN(C)c1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol?
The InChIKey is NEMLWSYSUTZACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-3-4-5-8-14(2)12-7-6-11(10-16)9-13(12)15(17)18/h3,6-7,9,16H,1,4-5,8,10H2,2H3.
What are the key properties of [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol?
[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol has a molecular weight of 250.30 g/mol, XLogP of 2.49, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol is sourced from PubChem (CID 115658800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).