N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride

C13H21ClN4O3 — CID 119407663

IUPACN-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
SMILESCl.NCCCNC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N4O3.ClH/c14-8-2-10-16-13(18)3-1-9-15-11-4-6-12(7-5-11)17(19)20;/h4-7,15H,1-3,8-10,14H2,(H,16,18);1H
InChIKeyAUWQHSZPMUGIJC-UHFFFAOYSA-N
MW316.79 g/mol
LogP1.67
Rot. Bonds9

About N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride

N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride (PubChem CID 119407663) has the molecular formula C13H21ClN4O3 and a molecular weight of 316.79 g/mol. Its IUPAC name is N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride.

Molecular Properties

Compound NameN-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
PubChem CID119407663
Molecular FormulaC13H21ClN4O3
Molecular Weight316.79 g/mol
Exact Mass316.13
IUPAC NameN-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride
SMILESCl.NCCCNC(=O)CCCNc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H20N4O3.ClH/c14-8-2-10-16-13(18)3-1-9-15-11-4-6-12(7-5-11)17(19)20;/h4-7,15H,1-3,8-10,14H2,(H,16,18);1H
InChIKeyAUWQHSZPMUGIJC-UHFFFAOYSA-N
XLogP1.67
TPSA110.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.79
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-(2-hydroxyethyl)-4-(4-nitroanilino)butanamide
CID 78816797
N-[4-(4-chloroanilino)-4-oxobutyl]-4-(4-nitroanilino)butanamide
CID 55990574
N'-(4-nitrophenyl)butane-1,4-diamine;hydrochloride
CID 11817436
tert-butyl N-[4-[2-(4-nitroanilino)ethylamino]-4-oxobutyl]carbamate
CID 9309121
4-(4-nitroanilino)-N-prop-2-enylbutanamide
CID 29205202
4-(4-nitroanilino)-N-[2-(2-nitroanilino)ethyl]butanamide
CID 31738306
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide;hydrochloride
CID 119320505
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
4-amino-N-[2-[(4-nitrophenyl)sulfonylamino]ethyl]butanamide;hydrochloride
CID 119305436
benzyl 2-[4-(4-nitroanilino)butanoylamino]acetate
CID 29209749
N-[2-(aminomethyl)cyclohexyl]-4-(4-nitroanilino)butanamide;hydrochloride
CID 119611458
3-amino-N-[4-(4-nitrophenyl)butyl]propanamide
CID 119320506

Frequently Asked Questions

What is the IUPAC name of N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride?
The IUPAC name of N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride (CID 119407663) is N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride.
What is the SMILES notation for N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride?
The canonical SMILES for N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride is Cl.NCCCNC(=O)CCCNc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride?
The InChIKey is AUWQHSZPMUGIJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O3.ClH/c14-8-2-10-16-13(18)3-1-9-15-11-4-6-12(7-5-11)17(19)20;/h4-7,15H,1-3,8-10,14H2,(H,16,18);1H.
What are the key properties of N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride?
N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride has a molecular weight of 316.79 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-aminopropyl)-4-(4-nitroanilino)butanamide;hydrochloride is sourced from PubChem (CID 119407663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).