(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine

C11H17N3O3 — CID 171202812

IUPAC(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
SMILESCOc1ccc([C@H](N)CCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-17-11-5-4-8(7-10(11)14(15)16)9(13)3-2-6-12/h4-5,7,9H,2-3,6,12-13H2,1H3/t9-/m1/s1
InChIKeyHIMZWFSUTQFUBT-SECBINFHSA-N
MW239.27 g/mol
LogP1.34
Rot. Bonds6

About (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine

(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine (PubChem CID 171202812) has the molecular formula C11H17N3O3 and a molecular weight of 239.27 g/mol. Its IUPAC name is (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine.

Molecular Properties

Compound Name(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
PubChem CID171202812
Molecular FormulaC11H17N3O3
Molecular Weight239.27 g/mol
Exact Mass239.13
IUPAC Name(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine
SMILESCOc1ccc([C@H](N)CCCN)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O3/c1-17-11-5-4-8(7-10(11)14(15)16)9(13)3-2-6-12/h4-5,7,9H,2-3,6,12-13H2,1H3/t9-/m1/s1
InChIKeyHIMZWFSUTQFUBT-SECBINFHSA-N
XLogP1.34
TPSA104.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-(4-methoxy-3-nitrophenyl)-4-methylpentan-1-amine
CID 171202856
(1R)-1-(4-fluoro-3-nitrophenyl)butane-1,4-diamine
CID 171206979
4-[(1R)-1,4-diaminobutyl]-2-nitrophenol;hydrochloride
CID 171199926
3-aminopropyl-dihydroxy-(4-methoxy-3-nitrobenzoyl)phosphanium
CID 123215896
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-3-methylpentan-2-ol
CID 171267602
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)pentan-2-ol;hydrochloride
CID 171267605
(1S,2R)-1-amino-1-(4-methoxy-3-nitrophenyl)-5-methylhexan-2-ol
CID 171267608
(1R)-1-(3-bromo-4-methoxyphenyl)butane-1,4-diamine;hydrochloride
CID 171205902
(1R)-1-(3-ethoxy-4-methoxyphenyl)butane-1,4-diamine
CID 171210802
(1S)-1-(4-ethoxy-3-methoxyphenyl)butane-1,4-diamine
CID 171231816
N-(4-aminobutyl)-4-methoxy-3-nitrobenzenesulfonamide
CID 60895774
methyl (3S)-3-amino-3-(4-methoxy-3-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171247321

Frequently Asked Questions

What is the IUPAC name of (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine?
The IUPAC name of (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine (CID 171202812) is (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine.
What is the SMILES notation for (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine?
The canonical SMILES for (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine is COc1ccc([C@H](N)CCCN)cc1[N+](=O)[O-].
What is the InChIKey of (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine?
The InChIKey is HIMZWFSUTQFUBT-SECBINFHSA-N. The full InChI is InChI=1S/C11H17N3O3/c1-17-11-5-4-8(7-10(11)14(15)16)9(13)3-2-6-12/h4-5,7,9H,2-3,6,12-13H2,1H3/t9-/m1/s1.
What are the key properties of (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine?
(1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine has a molecular weight of 239.27 g/mol, XLogP of 1.34, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-(4-methoxy-3-nitrophenyl)butane-1,4-diamine is sourced from PubChem (CID 171202812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).