1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine

C11H17N3O2 — CID 112649454

IUPAC1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
SMILESCc1cc(NCCC(C)N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2/c1-8-5-10(13-4-3-9(2)12)7-11(6-8)14(15)16/h5-7,9,13H,3-4,12H2,1-2H3
InChIKeyQYCWQHADLWKGLL-UHFFFAOYSA-N
MW223.28 g/mol
LogP2.05
Rot. Bonds5

About 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine

1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine (PubChem CID 112649454) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine.

Molecular Properties

Compound Name1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
PubChem CID112649454
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Name1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine
SMILESCc1cc(NCCC(C)N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O2/c1-8-5-10(13-4-3-9(2)12)7-11(6-8)14(15)16/h5-7,9,13H,3-4,12H2,1-2H3
InChIKeyQYCWQHADLWKGLL-UHFFFAOYSA-N
XLogP2.05
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N'-(3-methyl-5-nitrophenyl)-1-phenylpropane-1,3-diamine
CID 115981556
N-(2-ethoxyethyl)-3-methyl-5-nitroaniline
CID 112648993
1-N-(4-methyl-3-nitrophenyl)butane-1,3-diamine
CID 63251626
N-(2-methoxypropyl)-3-methyl-5-nitroaniline
CID 102699037
N-hex-5-ynyl-3-methyl-5-nitroaniline
CID 106214476
4-(3-methyl-5-nitroanilino)butanoic acid
CID 112648567
3-methyl-N-(2-methylsulfinylpropyl)-5-nitroaniline
CID 113484162
3-methyl-5-nitro-N-prop-2-enylaniline
CID 112649174
ethyl 2-(3-methyl-5-nitroanilino)propanoate
CID 112649121
2,3-dimethyl-2-N-(3-methyl-5-nitrophenyl)butane-1,2-diamine
CID 112649572
2-methyl-1-(3-methyl-5-nitroanilino)propan-2-ol
CID 112649289
3-methyl-5-nitro-N-(3-propoxypropyl)aniline
CID 112649379

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine?
The IUPAC name of 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine (CID 112649454) is 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine.
What is the SMILES notation for 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine?
The canonical SMILES for 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine is Cc1cc(NCCC(C)N)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine?
The InChIKey is QYCWQHADLWKGLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-8-5-10(13-4-3-9(2)12)7-11(6-8)14(15)16/h5-7,9,13H,3-4,12H2,1-2H3.
What are the key properties of 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine?
1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine has a molecular weight of 223.28 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-methyl-5-nitrophenyl)butane-1,3-diamine is sourced from PubChem (CID 112649454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).