4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine

C11H16IN2O2P — CID 142963025

IUPAC4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine
SMILESCc1cc(C(N)CCCPI)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16IN2O2P/c1-8-5-9(7-10(6-8)14(15)16)11(13)3-2-4-17-12/h5-7,11,17H,2-4,13H2,1H3
InChIKeyIHTLULIBDZSTAP-UHFFFAOYSA-N
MW366.14 g/mol
LogP3.71
Rot. Bonds6

About 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine

4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine (PubChem CID 142963025) has the molecular formula C11H16IN2O2P and a molecular weight of 366.14 g/mol. Its IUPAC name is 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine.

Molecular Properties

Compound Name4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine
PubChem CID142963025
Molecular FormulaC11H16IN2O2P
Molecular Weight366.14 g/mol
Exact Mass366.00
IUPAC Name4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine
SMILESCc1cc(C(N)CCCPI)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H16IN2O2P/c1-8-5-9(7-10(6-8)14(15)16)11(13)3-2-4-17-12/h5-7,11,17H,2-4,13H2,1H3
InChIKeyIHTLULIBDZSTAP-UHFFFAOYSA-N
XLogP3.71
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.14
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 115981556
4-chloro-1-(3-methyl-5-nitrophenyl)butane-1,2-diol
CID 171894280
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
CID 112649454
(3,4-difluorophenyl)-(3-methyl-5-nitrophenyl)methanamine
CID 43825521
2-methyl-1-(3-methyl-5-nitrophenyl)-2-phenylpropan-1-amine
CID 43825519
(2-fluorophenyl)-(3-methyl-5-nitrophenyl)methanamine
CID 43825498
(3-fluorophenyl)-(3-methyl-5-nitrophenyl)methanamine
CID 43825493
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
1-chloro-1-(3-methyl-5-nitrophenyl)propan-2-one
CID 131400038
1-iodo-3-methyl-5-nitrobenzene
CID 19735219
(2-methoxyphenyl)-(3-methyl-5-nitrophenyl)methanamine
CID 43825492
1-(3-nitrophenyl)butan-1-amine
CID 43200371

Frequently Asked Questions

What is the IUPAC name of 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine?
The IUPAC name of 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine (CID 142963025) is 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine.
What is the SMILES notation for 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine?
The canonical SMILES for 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine is Cc1cc(C(N)CCCPI)cc([N+](=O)[O-])c1.
What is the InChIKey of 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine?
The InChIKey is IHTLULIBDZSTAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16IN2O2P/c1-8-5-9(7-10(6-8)14(15)16)11(13)3-2-4-17-12/h5-7,11,17H,2-4,13H2,1H3.
What are the key properties of 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine?
4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine has a molecular weight of 366.14 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodophosphanyl-1-(3-methyl-5-nitrophenyl)butan-1-amine is sourced from PubChem (CID 142963025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).