N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine

C13H26ClNO — CID 103969068

IUPACN-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCC1(CCl)CCCCC1
InChIInChI=1S/C13H26ClNO/c1-2-16-10-6-9-15-12-13(11-14)7-4-3-5-8-13/h15H,2-12H2,1H3
InChIKeyWREXEGIDWODJTN-UHFFFAOYSA-N
MW247.81 g/mol
LogP3.19
Rot. Bonds8

About N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine

N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine (PubChem CID 103969068) has the molecular formula C13H26ClNO and a molecular weight of 247.81 g/mol. Its IUPAC name is N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine.

Molecular Properties

Compound NameN-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine
PubChem CID103969068
Molecular FormulaC13H26ClNO
Molecular Weight247.81 g/mol
Exact Mass247.17
IUPAC NameN-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine
SMILESCCOCCCNCC1(CCl)CCCCC1
InChIInChI=1S/C13H26ClNO/c1-2-16-10-6-9-15-12-13(11-14)7-4-3-5-8-13/h15H,2-12H2,1H3
InChIKeyWREXEGIDWODJTN-UHFFFAOYSA-N
XLogP3.19
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.81
LogP ≤ 53.19
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

N-[[1-(chloromethyl)cyclopentyl]methyl]-4-methoxybutan-1-amine
CID 104649791
N-[[1-(2-ethoxyethyl)cyclohexyl]methyl]-2-methoxyethanamine
CID 62723982
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-(3-methylbutoxy)ethanamine
CID 103969204
2-[1-[(3-ethoxypropylamino)methyl]cyclopropyl]acetonitrile
CID 65480947
N-[[1-(chloromethyl)cyclohexyl]methyl]-2-ethoxyethanesulfonamide
CID 103970051
N-[[1-(ethoxymethyl)cyclohexyl]methyl]propan-1-amine
CID 103984489
N-[[1-(chloromethyl)cyclopropyl]methyl]-2-propoxyethanamine
CID 106457795
N-[[1-(chloromethyl)cyclopropyl]methyl]hexan-1-amine
CID 115455602
N-[[1-(chloromethyl)cyclopentyl]methyl]-4,4,4-trifluorobutan-1-amine
CID 115518503
N-[[1-(ethoxymethyl)cyclopentyl]methyl]propan-1-amine
CID 103984505
N-[[1-(chloromethyl)cyclopentyl]methyl]-1-cyclohexylmethanamine
CID 115363404
N-[[1-(2-butoxyethyl)cyclopentyl]methyl]propan-1-amine
CID 55106499

Frequently Asked Questions

What is the IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine?
The IUPAC name of N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine (CID 103969068) is N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine.
What is the SMILES notation for N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine?
The canonical SMILES for N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine is CCOCCCNCC1(CCl)CCCCC1.
What is the InChIKey of N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine?
The InChIKey is WREXEGIDWODJTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26ClNO/c1-2-16-10-6-9-15-12-13(11-14)7-4-3-5-8-13/h15H,2-12H2,1H3.
What are the key properties of N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine?
N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine has a molecular weight of 247.81 g/mol, XLogP of 3.19, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(chloromethyl)cyclohexyl]methyl]-3-ethoxypropan-1-amine is sourced from PubChem (CID 103969068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).