methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate

C14H21ClN2O2 — CID 102662967

IUPACmethyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cc1ccc(CN)cc1Cl)C(C)C
InChIInChI=1S/C14H21ClN2O2/c1-10(2)17(9-14(18)19-3)8-12-5-4-11(7-16)6-13(12)15/h4-6,10H,7-9,16H2,1-3H3
InChIKeyKQSALVJJJHOHTO-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.18
Rot. Bonds6

About methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate

methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate (PubChem CID 102662967) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate.

Molecular Properties

Compound Namemethyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate
PubChem CID102662967
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Namemethyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate
SMILESCOC(=O)CN(Cc1ccc(CN)cc1Cl)C(C)C
InChIInChI=1S/C14H21ClN2O2/c1-10(2)17(9-14(18)19-3)8-12-5-4-11(7-16)6-13(12)15/h4-6,10H,7-9,16H2,1-3H3
InChIKeyKQSALVJJJHOHTO-UHFFFAOYSA-N
XLogP2.18
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-ethylamino]acetate
CID 102662972
methyl 2-[[2-(3,4-dichlorophenyl)acetyl]-propan-2-ylamino]acetate
CID 60766581
methyl 2-[(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl-propan-2-ylamino]acetate
CID 62027394
2-[(4-bromo-2-chlorophenyl)methyl-propan-2-ylamino]acetamide
CID 48935476
methyl 2-[[5-(aminomethyl)-2-fluorophenyl]methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 63382910
methyl 2-[(6-chloro-2-pyridinyl)methyl-propan-2-ylamino]acetate
CID 79047597
methyl 2-[(2-chloro-4-methylphenyl)methyl-(2-methoxy-2-oxoethyl)amino]acetate
CID 106869252
methyl 2-[propan-2-yl-[[4-(trifluoromethyl)phenyl]methyl]amino]acetate
CID 60965401
methyl 2-[(4-chloro-6-methylpyrimidin-2-yl)methyl-propan-2-ylamino]acetate
CID 80658262
[3-chloro-4-(propan-2-ylsulfonylmethyl)phenyl]methanamine
CID 102670600
methyl 2-[furan-3-ylmethyl(propan-2-yl)amino]acetate
CID 83029917
methyl 2-[4-[[2-methylpropyl(propan-2-yl)amino]methyl]phenyl]acetate
CID 23540454

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate?
The IUPAC name of methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate (CID 102662967) is methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate.
What is the SMILES notation for methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate?
The canonical SMILES for methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate is COC(=O)CN(Cc1ccc(CN)cc1Cl)C(C)C.
What is the InChIKey of methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate?
The InChIKey is KQSALVJJJHOHTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-10(2)17(9-14(18)19-3)8-12-5-4-11(7-16)6-13(12)15/h4-6,10H,7-9,16H2,1-3H3.
What are the key properties of methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate?
methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate has a molecular weight of 284.79 g/mol, XLogP of 2.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-(aminomethyl)-2-chlorophenyl]methyl-propan-2-ylamino]acetate is sourced from PubChem (CID 102662967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).