(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol

C14H20N2O3 — CID 104869735

IUPAC(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
SMILESC=CCCCN(C)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-4-5-6-9-15(3)13-8-7-12(11(2)17)10-14(13)16(18)19/h4,7-8,10-11,17H,1,5-6,9H2,2-3H3/t11-/m0/s1
InChIKeyIISANRLNPWRFQD-NSHDSACASA-N
MW264.33 g/mol
LogP3.05
Rot. Bonds7

About (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol

(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol (PubChem CID 104869735) has the molecular formula C14H20N2O3 and a molecular weight of 264.33 g/mol. Its IUPAC name is (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
PubChem CID104869735
Molecular FormulaC14H20N2O3
Molecular Weight264.33 g/mol
Exact Mass264.15
IUPAC Name(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol
SMILESC=CCCCN(C)c1ccc([C@H](C)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H20N2O3/c1-4-5-6-9-15(3)13-8-7-12(11(2)17)10-14(13)16(18)19/h4,7-8,10-11,17H,1,5-6,9H2,2-3H3/t11-/m0/s1
InChIKeyIISANRLNPWRFQD-NSHDSACASA-N
XLogP3.05
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.05
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

(1S)-1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 78939538
1-[4-[methyl(propyl)amino]-3-nitrophenyl]ethanol
CID 43506171
[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]methanol
CID 115658800
(1S)-1-[4-[2-ethoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 81057163
(1R)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 63371360
(1S)-1-[4-[2-methoxyethyl(methyl)amino]-3-nitrophenyl]ethanol
CID 78940068
(1S)-1-[4-[methyl(3,3,3-trifluoropropyl)amino]-3-nitrophenyl]ethanol
CID 79009451
3-[4-(difluoromethyl)-N-methyl-2-nitroanilino]propan-1-ol
CID 112737697
(1R)-1-[4-(diethylamino)-3-nitrophenyl]ethanol
CID 63371664
(1R)-1-[4-[methyl(pent-4-enyl)amino]phenyl]ethanol
CID 104869719
1-[4-[methyl(pentan-2-yl)amino]-3-nitrophenyl]ethanol
CID 43572330
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol?
The IUPAC name of (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol (CID 104869735) is (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol.
What is the SMILES notation for (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol?
The canonical SMILES for (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol is C=CCCCN(C)c1ccc([C@H](C)O)cc1[N+](=O)[O-].
What is the InChIKey of (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol?
The InChIKey is IISANRLNPWRFQD-NSHDSACASA-N. The full InChI is InChI=1S/C14H20N2O3/c1-4-5-6-9-15(3)13-8-7-12(11(2)17)10-14(13)16(18)19/h4,7-8,10-11,17H,1,5-6,9H2,2-3H3/t11-/m0/s1.
What are the key properties of (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol?
(1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol has a molecular weight of 264.33 g/mol, XLogP of 3.05, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[4-[methyl(pent-4-enyl)amino]-3-nitrophenyl]ethanol is sourced from PubChem (CID 104869735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).