tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate

C16H25ClN2O4 — CID 103740129

IUPACtert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
SMILESCOc1ccc(CNCCNC(=O)OC(C)(C)C)c(Cl)c1OC
InChIInChI=1S/C16H25ClN2O4/c1-16(2,3)23-15(20)19-9-8-18-10-11-6-7-12(21-4)14(22-5)13(11)17/h6-7,18H,8-10H2,1-5H3,(H,19,20)
InChIKeyZFWVIKYGIGGHBK-UHFFFAOYSA-N
MW344.84 g/mol
LogP2.97
Rot. Bonds7

About tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate

tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate (PubChem CID 103740129) has the molecular formula C16H25ClN2O4 and a molecular weight of 344.84 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
PubChem CID103740129
Molecular FormulaC16H25ClN2O4
Molecular Weight344.84 g/mol
Exact Mass344.15
IUPAC Nametert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate
SMILESCOc1ccc(CNCCNC(=O)OC(C)(C)C)c(Cl)c1OC
InChIInChI=1S/C16H25ClN2O4/c1-16(2,3)23-15(20)19-9-8-18-10-11-6-7-12(21-4)14(22-5)13(11)17/h6-7,18H,8-10H2,1-5H3,(H,19,20)
InChIKeyZFWVIKYGIGGHBK-UHFFFAOYSA-N
XLogP2.97
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.84
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[(2-chloro-3,4-dimethoxyphenyl)methylamino]carbamate
CID 107236645
tert-butyl N-[2-[(2,4-dimethoxyphenyl)methylamino]ethyl]carbamate
CID 103641097
2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl carbamate
CID 83210615
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63626938
tert-butyl N-[2-(3,4-dimethoxy-2-methylphenyl)ethyl]carbamate
CID 142979716
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-3,3,3-trifluoropropan-1-amine
CID 63625363
tert-butyl N-[2-[(2-ethylphenyl)methylamino]ethyl]carbamate
CID 115644655
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-2-methyl-2-methylsulfanylpropan-1-amine
CID 115664419
tert-butyl N-[2-[(2,4-dihydroxyphenyl)methylamino]ethyl]carbamate
CID 103740181
N-[(2-chloro-3,4-dimethoxyphenyl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 119126501
3-[(2-chloro-3,4-dimethoxyphenyl)methylamino]-2,2-difluoropropan-1-ol
CID 104857642
1-(2-chloro-3,4-dimethoxyphenyl)-N-methylmethanamine
CID 63626727

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate (CID 103740129) is tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate is COc1ccc(CNCCNC(=O)OC(C)(C)C)c(Cl)c1OC.
What is the InChIKey of tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate?
The InChIKey is ZFWVIKYGIGGHBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25ClN2O4/c1-16(2,3)23-15(20)19-9-8-18-10-11-6-7-12(21-4)14(22-5)13(11)17/h6-7,18H,8-10H2,1-5H3,(H,19,20).
What are the key properties of tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate has a molecular weight of 344.84 g/mol, XLogP of 2.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[(2-chloro-3,4-dimethoxyphenyl)methylamino]ethyl]carbamate is sourced from PubChem (CID 103740129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).