N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine

C14H18N2O — CID 96672948

IUPACN-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine
SMILESCc1nc2ccc(CCCNC3CC3)cc2o1
InChIInChI=1S/C14H18N2O/c1-10-16-13-7-4-11(9-14(13)17-10)3-2-8-15-12-5-6-12/h4,7,9,12,15H,2-3,5-6,8H2,1H3
InChIKeyYQDBQHABZJBSIW-UHFFFAOYSA-N
MW230.31 g/mol
LogP2.82
Rot. Bonds5

About N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine

N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine (PubChem CID 96672948) has the molecular formula C14H18N2O and a molecular weight of 230.31 g/mol. Its IUPAC name is N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine.

Molecular Properties

Compound NameN-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine
PubChem CID96672948
Molecular FormulaC14H18N2O
Molecular Weight230.31 g/mol
Exact Mass230.14
IUPAC NameN-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine
SMILESCc1nc2ccc(CCCNC3CC3)cc2o1
InChIInChI=1S/C14H18N2O/c1-10-16-13-7-4-11(9-14(13)17-10)3-2-8-15-12-5-6-12/h4,7,9,12,15H,2-3,5-6,8H2,1H3
InChIKeyYQDBQHABZJBSIW-UHFFFAOYSA-N
XLogP2.82
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.31
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]cyclopropanecarboxamide
CID 110791040
N-methyl-N'-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]methanediamine
CID 115227219
2-[2-(2-methyl-1,3-benzoxazol-6-yl)ethylamino]ethanethiol
CID 115224265
2-methyl-6-(2-piperidin-4-ylethyl)-1,3-benzoxazole
CID 116925708
N-[2-(6-methyl-1,3-benzoxazol-2-yl)ethyl]cyclopropanamine
CID 60837123
2-(cyclopropylamino)-1-(2-methyl-1,3-benzoxazol-6-yl)ethanone
CID 82495046
N-cyclopropyl-2-methyl-1,3-benzoxazol-6-amine
CID 83483514
1-methyl-3-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]urea
CID 115169390
N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]propanamide
CID 110791037
6-(2-methyl-1,3-benzoxazol-6-yl)hexanoic acid
CID 98784268
2-methyl-6-(2-pyrrolidin-3-ylethyl)-1,3-benzoxazole
CID 116925486
3-methyl-3-N-[2-(2-methyl-1,3-benzoxazol-6-yl)ethyl]butane-1,3-diamine
CID 115134955

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine?
The IUPAC name of N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine (CID 96672948) is N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine.
What is the SMILES notation for N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine?
The canonical SMILES for N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine is Cc1nc2ccc(CCCNC3CC3)cc2o1.
What is the InChIKey of N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine?
The InChIKey is YQDBQHABZJBSIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O/c1-10-16-13-7-4-11(9-14(13)17-10)3-2-8-15-12-5-6-12/h4,7,9,12,15H,2-3,5-6,8H2,1H3.
What are the key properties of N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine?
N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine has a molecular weight of 230.31 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methyl-1,3-benzoxazol-6-yl)propyl]cyclopropanamine is sourced from PubChem (CID 96672948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).