3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide

C15H21N3O2 — CID 133164866

IUPAC3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide
SMILESNc1cc(C(=O)NC2CC2)ccc1NCC1CCCO1
InChIInChI=1S/C15H21N3O2/c16-13-8-10(15(19)18-11-4-5-11)3-6-14(13)17-9-12-2-1-7-20-12/h3,6,8,11-12,17H,1-2,4-5,7,9,16H2,(H,18,19)
InChIKeyXORIPJYPFIBDKL-UHFFFAOYSA-N
MW275.35 g/mol
LogP1.75
Rot. Bonds5

About 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide

3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide (PubChem CID 133164866) has the molecular formula C15H21N3O2 and a molecular weight of 275.35 g/mol. Its IUPAC name is 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide.

Molecular Properties

Compound Name3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide
PubChem CID133164866
Molecular FormulaC15H21N3O2
Molecular Weight275.35 g/mol
Exact Mass275.16
IUPAC Name3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide
SMILESNc1cc(C(=O)NC2CC2)ccc1NCC1CCCO1
InChIInChI=1S/C15H21N3O2/c16-13-8-10(15(19)18-11-4-5-11)3-6-14(13)17-9-12-2-1-7-20-12/h3,6,8,11-12,17H,1-2,4-5,7,9,16H2,(H,18,19)
InChIKeyXORIPJYPFIBDKL-UHFFFAOYSA-N
XLogP1.75
TPSA76.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(oxan-2-ylmethylamino)benzoic acid
CID 55013425
[3-amino-4-[[(2S)-oxolan-2-yl]methylamino]phenyl]-pyrrolidin-1-ylmethanone
CID 100623135
[3-amino-4-(oxolan-2-ylmethylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 133164871
4-amino-N-methyl-3-(oxolan-2-ylmethylamino)benzamide
CID 63356726
3-N-cyclopropyl-1-N-(oxolan-2-ylmethyl)benzene-1,3-dicarboxamide
CID 109050678
3-amino-N-cyclopropyl-4-(2-phenylethylamino)benzamide
CID 100622291
3-chloro-4-(oxolan-2-ylmethylamino)benzoic acid
CID 63087283
3-bromo-4-(oxolan-2-ylmethylamino)benzoic acid
CID 82800763
4-amino-N-hydroxy-3-[[(2S)-oxetan-2-yl]methylamino]benzamide
CID 178171731
2-N-(oxolan-2-ylmethyl)benzene-1,2-diamine
CID 43115525
3-amino-4-anilino-N-cyclopropylbenzamide
CID 84819042
3-amino-4-methyl-N-[2-(oxolan-2-yl)ethyl]benzamide
CID 54915859

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide?
The IUPAC name of 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide (CID 133164866) is 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide.
What is the SMILES notation for 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide?
The canonical SMILES for 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide is Nc1cc(C(=O)NC2CC2)ccc1NCC1CCCO1.
What is the InChIKey of 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide?
The InChIKey is XORIPJYPFIBDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2/c16-13-8-10(15(19)18-11-4-5-11)3-6-14(13)17-9-12-2-1-7-20-12/h3,6,8,11-12,17H,1-2,4-5,7,9,16H2,(H,18,19).
What are the key properties of 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide?
3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide has a molecular weight of 275.35 g/mol, XLogP of 1.75, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-cyclopropyl-4-(oxolan-2-ylmethylamino)benzamide is sourced from PubChem (CID 133164866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).