N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine

C16H26ClNO3 — CID 103409034

IUPACN-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine
SMILESCOCCOCCCOc1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C16H26ClNO3/c1-13(2)18-12-14-5-6-16(15(17)11-14)21-8-4-7-20-10-9-19-3/h5-6,11,13,18H,4,7-10,12H2,1-3H3
InChIKeyYFSHERRUJVKFOP-UHFFFAOYSA-N
MW315.84 g/mol
LogP3.27
Rot. Bonds11

About N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine

N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine (PubChem CID 103409034) has the molecular formula C16H26ClNO3 and a molecular weight of 315.84 g/mol. Its IUPAC name is N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine
PubChem CID103409034
Molecular FormulaC16H26ClNO3
Molecular Weight315.84 g/mol
Exact Mass315.16
IUPAC NameN-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine
SMILESCOCCOCCCOc1ccc(CNC(C)C)cc1Cl
InChIInChI=1S/C16H26ClNO3/c1-13(2)18-12-14-5-6-16(15(17)11-14)21-8-4-7-20-10-9-19-3/h5-6,11,13,18H,4,7-10,12H2,1-3H3
InChIKeyYFSHERRUJVKFOP-UHFFFAOYSA-N
XLogP3.27
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.84
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]-N-methylmethanamine
CID 103409031
N-[(3-chloro-4-pentoxyphenyl)methyl]propan-2-amine
CID 63498871
N-[(3-chloro-4-heptoxyphenyl)methyl]propan-2-amine
CID 63500122
6-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]hexan-1-ol
CID 107702513
N-[[3-methoxy-4-(3-methoxypropoxy)phenyl]methyl]propan-2-amine
CID 54935357
N-[[4-methoxy-3-(2-methoxyethoxy)phenyl]methyl]propan-2-amine
CID 39356684
3-[2-chloro-4-[(propan-2-ylamino)methyl]phenoxy]-N-cyclopropylpropanamide
CID 62626638
N-[[3-[3-(2-methoxyethoxy)propoxymethyl]phenyl]methyl]propan-2-amine
CID 103406401
(1S)-1-[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]ethanol
CID 103410329
N-[[3-chloro-4-(cyclobutylmethoxy)phenyl]methyl]propan-2-amine
CID 65459381
N-[[6-[2-(3-methoxypropoxy)ethoxy]-3-pyridinyl]methyl]propan-2-amine
CID 103180844
N-[[3-ethoxy-4-(3-ethoxypropoxy)phenyl]methyl]propan-2-amine
CID 65176014

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine?
The IUPAC name of N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine (CID 103409034) is N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine is COCCOCCCOc1ccc(CNC(C)C)cc1Cl.
What is the InChIKey of N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine?
The InChIKey is YFSHERRUJVKFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNO3/c1-13(2)18-12-14-5-6-16(15(17)11-14)21-8-4-7-20-10-9-19-3/h5-6,11,13,18H,4,7-10,12H2,1-3H3.
What are the key properties of N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine?
N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine has a molecular weight of 315.84 g/mol, XLogP of 3.27, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[3-(2-methoxyethoxy)propoxy]phenyl]methyl]propan-2-amine is sourced from PubChem (CID 103409034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).