N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine

C18H30N2O — CID 105347604

IUPACN-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine
SMILESCCCNCCc1ccc(CN2CCCOC(C)C2)cc1
InChIInChI=1S/C18H30N2O/c1-3-10-19-11-9-17-5-7-18(8-6-17)15-20-12-4-13-21-16(2)14-20/h5-8,16,19H,3-4,9-15H2,1-2H3
InChIKeyLIGGOVJQYKYACD-UHFFFAOYSA-N
MW290.45 g/mol
LogP2.84
Rot. Bonds7

About N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine

N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine (PubChem CID 105347604) has the molecular formula C18H30N2O and a molecular weight of 290.45 g/mol. Its IUPAC name is N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine
PubChem CID105347604
Molecular FormulaC18H30N2O
Molecular Weight290.45 g/mol
Exact Mass290.24
IUPAC NameN-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine
SMILESCCCNCCc1ccc(CN2CCCOC(C)C2)cc1
InChIInChI=1S/C18H30N2O/c1-3-10-19-11-9-17-5-7-18(8-6-17)15-20-12-4-13-21-16(2)14-20/h5-8,16,19H,3-4,9-15H2,1-2H3
InChIKeyLIGGOVJQYKYACD-UHFFFAOYSA-N
XLogP2.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105347945
N-[[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]methyl]cyclopropanamine
CID 62974101
N-[[5-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,2-oxazol-3-yl]methyl]propan-1-amine
CID 62973740
N-[2-[4-[(3-propylpyrrolidin-1-yl)methyl]phenyl]ethyl]propan-1-amine
CID 105348275
N-ethyl-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]pyridin-2-amine
CID 62972985
N-[[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]-1,3-thiazol-2-yl]methyl]propan-1-amine
CID 62974619
N-[2-(2-methyl-1,4-oxazepan-4-yl)ethyl]hexan-1-amine
CID 62967255
N-[[4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]phenyl]methyl]propan-1-amine
CID 104960962
4-[(2-chloro-4-pyridinyl)methyl]-2-methyl-1,4-oxazepane
CID 62988182
N-[[4-methoxy-3-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]methyl]ethanamine
CID 62988833
2-methoxy-5-[(2-methyl-1,4-oxazepan-4-yl)methyl]aniline
CID 62987382
2-methoxy-4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenol
CID 82980162

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine?
The IUPAC name of N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine (CID 105347604) is N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine.
What is the SMILES notation for N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine?
The canonical SMILES for N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine is CCCNCCc1ccc(CN2CCCOC(C)C2)cc1.
What is the InChIKey of N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine?
The InChIKey is LIGGOVJQYKYACD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N2O/c1-3-10-19-11-9-17-5-7-18(8-6-17)15-20-12-4-13-21-16(2)14-20/h5-8,16,19H,3-4,9-15H2,1-2H3.
What are the key properties of N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine?
N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine has a molecular weight of 290.45 g/mol, XLogP of 2.84, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[(2-methyl-1,4-oxazepan-4-yl)methyl]phenyl]ethyl]propan-1-amine is sourced from PubChem (CID 105347604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).