N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine

C13H17ClN2O — CID 115263693

IUPACN-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
SMILESCc1nc2cc(C(C)(C)CNCCl)ccc2o1
InChIInChI=1S/C13H17ClN2O/c1-9-16-11-6-10(4-5-12(11)17-9)13(2,3)7-15-8-14/h4-6,15H,7-8H2,1-3H3
InChIKeyPHQMITACZZOYNC-UHFFFAOYSA-N
MW252.74 g/mol
LogP3.20
Rot. Bonds4

About N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine

N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine (PubChem CID 115263693) has the molecular formula C13H17ClN2O and a molecular weight of 252.74 g/mol. Its IUPAC name is N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine.

Molecular Properties

Compound NameN-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
PubChem CID115263693
Molecular FormulaC13H17ClN2O
Molecular Weight252.74 g/mol
Exact Mass252.10
IUPAC NameN-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine
SMILESCc1nc2cc(C(C)(C)CNCCl)ccc2o1
InChIInChI=1S/C13H17ClN2O/c1-9-16-11-6-10(4-5-12(11)17-9)13(2,3)7-15-8-14/h4-6,15H,7-8H2,1-3H3
InChIKeyPHQMITACZZOYNC-UHFFFAOYSA-N
XLogP3.20
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.74
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

[2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propyl]carbamothioic S-acid
CID 115170573
N-(chloromethyl)-2-(3,4-dimethylphenyl)-2-methylpropan-1-amine
CID 115263613
2-(1,3-benzoxazol-6-yl)-N-(2-chloroethyl)-2-methylpropan-1-amine
CID 115215321
N-[2-methyl-2-(2-methyl-1,3-benzoxazol-6-yl)propyl]carbamoyl bromide
CID 115194279
2-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]propane-1,2-diamine
CID 115135941
N-ethyl-2-methyl-1,3-benzoxazol-5-amine
CID 28676121
2-chloro-5-(2,4,4-trimethylpentan-2-yl)-1,3-benzoxazole
CID 63488342
5-chloro-2-methyl-1,3-benzoxazole
CID 29510
4,4-difluoro-4-(2-methyl-1,3-benzoxazol-5-yl)butanenitrile
CID 116840933
2-[[2-(1,3-benzoxazol-6-yl)-2-methylpropyl]amino]ethanol
CID 115216559
3-methyl-1-N-[(2-methyl-1,3-benzoxazol-5-yl)methyl]butane-1,3-diamine
CID 115200643
1-(5-tert-butyl-1,3-benzoxazol-2-yl)-N-methylmethanamine
CID 43554598

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine?
The IUPAC name of N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine (CID 115263693) is N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine.
What is the SMILES notation for N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine?
The canonical SMILES for N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine is Cc1nc2cc(C(C)(C)CNCCl)ccc2o1.
What is the InChIKey of N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine?
The InChIKey is PHQMITACZZOYNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O/c1-9-16-11-6-10(4-5-12(11)17-9)13(2,3)7-15-8-14/h4-6,15H,7-8H2,1-3H3.
What are the key properties of N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine?
N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine has a molecular weight of 252.74 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-2-methyl-2-(2-methyl-1,3-benzoxazol-5-yl)propan-1-amine is sourced from PubChem (CID 115263693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).