N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride

C10H16ClN3O2 — CID 11817436

IUPACN'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H15N3O2.ClH/c11-7-1-2-8-12-9-3-5-10(6-4-9)13(14)15;/h3-6,12H,1-2,7-8,11H2;1H
InChIKeySUTNXSMGDMGIKN-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.17
Rot. Bonds6

About N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride

N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride (PubChem CID 11817436) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
PubChem CID11817436
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC NameN'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
SMILESCl.NCCCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H15N3O2.ClH/c11-7-1-2-8-12-9-3-5-10(6-4-9)13(14)15;/h3-6,12H,1-2,7-8,11H2;1H
InChIKeySUTNXSMGDMGIKN-UHFFFAOYSA-N
XLogP2.17
TPSA81.19 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
CID 119407663
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
5-(4-nitroanilino)pentanoic acid
CID 28972234
4-nitro-N-(4,4,4-trifluorobutyl)aniline
CID 79040829
4-nitro-N-(3-trimethoxysilylpropyl)aniline
CID 71345745
6-(4-nitroanilino)hexanoic acid
CID 15992782
N'-(4-nitrophenyl)-N-pentylethane-1,2-diamine
CID 57007665
O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
N'-(2,4-dinitrophenyl)octane-1,8-diamine
CID 121482468
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
4-[(Z)-2-(4-nitrophenyl)ethenyl]-N-octadecylaniline
CID 51056058

Frequently Asked Questions

What is the IUPAC name of N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride (CID 11817436) is N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride is Cl.NCCCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride?
The InChIKey is SUTNXSMGDMGIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O2.ClH/c11-7-1-2-8-12-9-3-5-10(6-4-9)13(14)15;/h3-6,12H,1-2,7-8,11H2;1H.
What are the key properties of N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride?
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride has a molecular weight of 245.71 g/mol, XLogP of 2.17, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 11817436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).