3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol

C16H28ClN2O7P — CID 157432654

IUPAC3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol
SMILESCCCOCP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCO)CCCCCl
InChIInChI=1S/C16H28ClN2O7P/c1-2-12-24-14-27(23,18(10-5-11-20)9-4-3-8-17)25-13-15-6-7-16(26-15)19(21)22/h6-7,20H,2-5,8-14H2,1H3
InChIKeyBEPHTXUXPMLJMQ-UHFFFAOYSA-N
MW426.83 g/mol
LogP3.98
Rot. Bonds16

About 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol

3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol (PubChem CID 157432654) has the molecular formula C16H28ClN2O7P and a molecular weight of 426.83 g/mol. Its IUPAC name is 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol
PubChem CID157432654
Molecular FormulaC16H28ClN2O7P
Molecular Weight426.83 g/mol
Exact Mass426.13
IUPAC Name3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol
SMILESCCCOCP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCO)CCCCCl
InChIInChI=1S/C16H28ClN2O7P/c1-2-12-24-14-27(23,18(10-5-11-20)9-4-3-8-17)25-13-15-6-7-16(26-15)19(21)22/h6-7,20H,2-5,8-14H2,1H3
InChIKeyBEPHTXUXPMLJMQ-UHFFFAOYSA-N
XLogP3.98
TPSA115.28 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol;4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]butan-1-amine
CID 157432653
2-amino-9-[2-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]methoxy]ethyl]-1H-purin-6-one
CID 136953828
N,N'-bis[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]ethane-1,2-diamine
CID 58463660
5-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-[(2Z,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]amino]pentanoic acid
CID 59504257
2-(dipropoxyphosphorylmethyl)-5-nitrofuran
CID 71392787
2-nitro-5-[[(5-nitrofuran-2-yl)methoxy-propan-2-ylphosphoryl]oxymethyl]furan
CID 129013384
4-chloro-N-methyl-N-[(5-nitrofuran-2-yl)methoxy-[(2E,6E,10E)-3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraenoxy]phosphoryl]butan-1-amine
CID 46224313
N,N-bis(2-bromoethyl)-[(5-nitrofuran-2-yl)methoxy]phosphonamidic acid
CID 54309944
(2S)-2-acetamido-3-[4-[[[4-chlorobutyl(methyl)amino]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]phenyl]propanoic acid
CID 11692262
5-[[[(2Z,6E)-3-tert-butyl-7,11-dimethyldodeca-2,6,10-trienoxy]-[(5-nitrofuran-2-yl)methoxy]phosphoryl]-(4-chlorobutyl)amino]pentanoic acid
CID 24863192
N-[2-[(5-nitrofuran-2-yl)methoxy]ethyl]propan-1-amine
CID 62338618
(2S)-2-amino-6-[[bis(2-chloroethyl)amino-[(5-nitrofuran-2-yl)methoxy]phosphoryl]amino]hexanoic acid
CID 10576515

Frequently Asked Questions

What is the IUPAC name of 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol?
The IUPAC name of 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol (CID 157432654) is 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol.
What is the SMILES notation for 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol?
The canonical SMILES for 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol is CCCOCP(=O)(OCc1ccc([N+](=O)[O-])o1)N(CCCO)CCCCCl.
What is the InChIKey of 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol?
The InChIKey is BEPHTXUXPMLJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28ClN2O7P/c1-2-12-24-14-27(23,18(10-5-11-20)9-4-3-8-17)25-13-15-6-7-16(26-15)19(21)22/h6-7,20H,2-5,8-14H2,1H3.
What are the key properties of 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol?
3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol has a molecular weight of 426.83 g/mol, XLogP of 3.98, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-chlorobutyl-[(5-nitrofuran-2-yl)methoxy-(propoxymethyl)phosphoryl]amino]propan-1-ol is sourced from PubChem (CID 157432654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).