N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine

C16H22ClNO — CID 114757582

IUPACN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
SMILESClCCC1(CNCCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C16H22ClNO/c17-8-7-16(5-6-16)12-18-9-3-13-1-2-15-14(11-13)4-10-19-15/h1-2,11,18H,3-10,12H2
InChIKeyAOIAJRPROPPBBX-UHFFFAOYSA-N
MW279.81 g/mol
LogP3.16
Rot. Bonds7

About N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine

N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine (PubChem CID 114757582) has the molecular formula C16H22ClNO and a molecular weight of 279.81 g/mol. Its IUPAC name is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine.

Molecular Properties

Compound NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
PubChem CID114757582
Molecular FormulaC16H22ClNO
Molecular Weight279.81 g/mol
Exact Mass279.14
IUPAC NameN-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
SMILESClCCC1(CNCCc2ccc3c(c2)CCO3)CC1
InChIInChI=1S/C16H22ClNO/c17-8-7-16(5-6-16)12-18-9-3-13-1-2-15-14(11-13)4-10-19-15/h1-2,11,18H,3-10,12H2
InChIKeyAOIAJRPROPPBBX-UHFFFAOYSA-N
XLogP3.16
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.81
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(2,3-dihydro-1-benzofuran-5-yl)-N-[(1-methylcyclobutyl)methyl]ethanamine
CID 106813163
N'-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]ethane-1,2-diamine
CID 65444450
N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-ethylbutan-1-amine
CID 115756831
1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-[[1-(hydroxymethyl)cyclopropyl]methyl]urea
CID 111618884
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 65445582
2-(2,3-dihydro-1-benzofuran-5-yl)-N-(2-ethoxyethyl)ethanamine
CID 65431785
1-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methylbutane-1,3-diamine
CID 115200827
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]butan-1-amine
CID 65446335
3-chloro-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]propanamide
CID 115162653
3-(chloromethyl)-N-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]pentan-3-amine
CID 65446522
3-[[2-(2,3-dihydro-1-benzofuran-5-yl)ethylamino]methyl]pentan-3-ol
CID 65446932
3-(2,3-dihydro-1-benzofuran-5-yl)-N-ethylpropan-1-amine
CID 65446095

Frequently Asked Questions

What is the IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine?
The IUPAC name of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine (CID 114757582) is N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine.
What is the SMILES notation for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine?
The canonical SMILES for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine is ClCCC1(CNCCc2ccc3c(c2)CCO3)CC1.
What is the InChIKey of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine?
The InChIKey is AOIAJRPROPPBBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClNO/c17-8-7-16(5-6-16)12-18-9-3-13-1-2-15-14(11-13)4-10-19-15/h1-2,11,18H,3-10,12H2.
What are the key properties of N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine?
N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine has a molecular weight of 279.81 g/mol, XLogP of 3.16, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(2-chloroethyl)cyclopropyl]methyl]-2-(2,3-dihydro-1-benzofuran-5-yl)ethanamine is sourced from PubChem (CID 114757582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).