7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one

C15H21IN2O4 — CID 156697446

IUPAC7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one
SMILESO=C(CI)CCCCCNCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21IN2O4/c16-9-14(20)4-2-1-3-7-17-10-12-5-6-13(11-19)15(8-12)18(21)22/h5-6,8,17,19H,1-4,7,9-11H2
InChIKeyGPXBZWCVHICDGF-UHFFFAOYSA-N
MW420.25 g/mol
LogP2.74
Rot. Bonds11

About 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one

7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one (PubChem CID 156697446) has the molecular formula C15H21IN2O4 and a molecular weight of 420.25 g/mol. Its IUPAC name is 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one.

Molecular Properties

Compound Name7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one
PubChem CID156697446
Molecular FormulaC15H21IN2O4
Molecular Weight420.25 g/mol
Exact Mass420.05
IUPAC Name7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one
SMILESO=C(CI)CCCCCNCc1ccc(CO)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21IN2O4/c16-9-14(20)4-2-1-3-7-17-10-12-5-6-13(11-19)15(8-12)18(21)22/h5-6,8,17,19H,1-4,7,9-11H2
InChIKeyGPXBZWCVHICDGF-UHFFFAOYSA-N
XLogP2.74
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.25
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

1,3,2-dioxazolidin-2-yl 4-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]butanoate
CID 175352910
5-[(4-chloro-3-nitrophenyl)methylamino]pentan-1-ol
CID 82364708
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
5-[(4-bromo-3-nitrophenyl)methylamino]pentan-1-ol
CID 107302954
methyl 5-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-5-oxopentanoate;hydrochloride
CID 175492877
N-[(4-bromo-3-nitrophenyl)methyl]hexan-1-amine
CID 43222797
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
methyl 3-[(4-chloro-3-nitrophenyl)methylamino]propanoate
CID 113335370
3-[2-(2-azidoethoxy)ethoxy]-N-[[4-(hydroxymethyl)-3-nitrophenyl]methyl]propanamide
CID 156697499
2-methyl-5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 103859629
2-[(3-amino-4-nitrophenyl)methylamino]ethanol
CID 135197451
N-[(4-bromo-3-nitrophenyl)methyl]-3-fluoropropan-1-amine
CID 115733081

Frequently Asked Questions

What is the IUPAC name of 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one?
The IUPAC name of 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one (CID 156697446) is 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one.
What is the SMILES notation for 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one?
The canonical SMILES for 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one is O=C(CI)CCCCCNCc1ccc(CO)c([N+](=O)[O-])c1.
What is the InChIKey of 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one?
The InChIKey is GPXBZWCVHICDGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21IN2O4/c16-9-14(20)4-2-1-3-7-17-10-12-5-6-13(11-19)15(8-12)18(21)22/h5-6,8,17,19H,1-4,7,9-11H2.
What are the key properties of 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one?
7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one has a molecular weight of 420.25 g/mol, XLogP of 2.74, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-(hydroxymethyl)-3-nitrophenyl]methylamino]-1-iodoheptan-2-one is sourced from PubChem (CID 156697446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).